tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate);2-(4-chloro-3-fluorophenoxy)acetic acid;1-(4-chloro-3-fluorophenoxy)-4-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]butan-2-one;2-[(4-chloro-3-fluorophenoxy)methyl]oxirane;bis(2-(4-chloro-3-fluorophenoxy)-N-(pyrrolidin-3-ylmethyl)acetamide);bis(2,2,2-trifluoroacetic acid)

C116H141Cl8F14N11O27 — CID 157470663

IUPACtert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate);2-(4-chloro-3-fluorophenoxy)acetic acid;1-(4-chloro-3-fluorophenoxy)-4-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]butan-2-one;2-[(4-chloro-3-fluorophenoxy)methyl]oxirane;bis(2-(4-chloro-3-fluorophenoxy)-N-(pyrrolidin-3-ylmethyl)acetamide);bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)OC(=O)N1CCC(CN)C1.CC(C)(C)OC(=O)N1CCC(CNC(=O)COc2ccc(Cl)c(F)c2)C1.CC(C)(C)OC(=O)N1CCC(CNC(=O)COc2ccc(Cl)c(F)c2)C1.Fc1cc(OCC2CO2)ccc1Cl.O=C(CCC1CCN(CC(O)COc2ccc(Cl)c(F)c2)C1)COc1ccc(Cl)c(F)c1.O=C(COc1ccc(Cl)c(F)c1)NCC1CCNC1.O=C(COc1ccc(Cl)c(F)c1)NCC1CCNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C23H25Cl2F2NO4.2C18H24ClFN2O4.2C13H16ClFN2O2.C10H20N2O2.C9H8ClFO2.C8H6ClFO3.2C2HF3O2/c24-20-5-3-18(9-22(20)26)31-13-16(29)2-1-15-7-8-28(11-15)12-17(30)14-32-19-4-6-21(25)23(27)10-19;2*1-18(2,3)26-17(24)22-7-6-12(10-22)9-21-16(23)11-25-13-4-5-14(19)15(20)8-13;2*14-11-2-1-10(5-12(11)15)19-8-13(18)17-7-9-3-4-16-6-9;1-10(2,3)14-9(13)12-5-4-8(6-11)7-12;10-8-2-1-6(3-9(8)11)12-4-7-5-13-7;9-6-2-1-5(3-7(6)10)13-4-8(11)12;2*3-2(4,5)1(6)7/h3-6,9-10,15,17,30H,1-2,7-8,11-14H2;2*4-5,8,12H,6-7,9-11H2,1-3H3,(H,21,23);2*1-2,5,9,16H,3-4,6-8H2,(H,17,18);8H,4-7,11H2,1-3H3;1-3,7H,4-5H2;1-3H,4H2,(H,11,12);2*(H,6,7)
InChIKeyPKVVMCBBGCRWAE-UHFFFAOYSA-N
MW2671.05 g/mol
LogP21.06
Rot. Bonds38

About tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate);2-(4-chloro-3-fluorophenoxy)acetic acid;1-(4-chloro-3-fluorophenoxy)-4-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]butan-2-one;2-[(4-chloro-3-fluorophenoxy)methyl]oxirane;bis(2-(4-chloro-3-fluorophenoxy)-N-(pyrrolidin-3-ylmethyl)acetamide);bis(2,2,2-trifluoroacetic acid)

tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate);2-(4-chloro-3-fluorophenoxy)acetic acid;1-(4-chloro-3-fluorophenoxy)-4-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]butan-2-one;2-[(4-chloro-3-fluorophenoxy)methyl]oxirane;bis(2-(4-chloro-3-fluorophenoxy)-N-(pyrrolidin-3-ylmethyl)acetamide);bis(2,2,2-trifluoroacetic acid) (PubChem CID 157470663) has the molecular formula C116H141Cl8F14N11O27 and a molecular weight of 2671.05 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate);2-(4-chloro-3-fluorophenoxy)acetic acid;1-(4-chloro-3-fluorophenoxy)-4-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]butan-2-one;2-[(4-chloro-3-fluorophenoxy)methyl]oxirane;bis(2-(4-chloro-3-fluorophenoxy)-N-(pyrrolidin-3-ylmethyl)acetamide);bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate);2-(4-chloro-3-fluorophenoxy)acetic acid;1-(4-chloro-3-fluorophenoxy)-4-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]butan-2-one;2-[(4-chloro-3-fluorophenoxy)methyl]oxirane;bis(2-(4-chloro-3-fluorophenoxy)-N-(pyrrolidin-3-ylmethyl)acetamide);bis(2,2,2-trifluoroacetic acid)
PubChem CID157470663
Molecular FormulaC116H141Cl8F14N11O27
Molecular Weight2671.05 g/mol
Exact Mass2665.73
IUPAC Nametert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate);2-(4-chloro-3-fluorophenoxy)acetic acid;1-(4-chloro-3-fluorophenoxy)-4-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]butan-2-one;2-[(4-chloro-3-fluorophenoxy)methyl]oxirane;bis(2-(4-chloro-3-fluorophenoxy)-N-(pyrrolidin-3-ylmethyl)acetamide);bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)OC(=O)N1CCC(CN)C1.CC(C)(C)OC(=O)N1CCC(CNC(=O)COc2ccc(Cl)c(F)c2)C1.CC(C)(C)OC(=O)N1CCC(CNC(=O)COc2ccc(Cl)c(F)c2)C1.Fc1cc(OCC2CO2)ccc1Cl.O=C(CCC1CCN(CC(O)COc2ccc(Cl)c(F)c2)C1)COc1ccc(Cl)c(F)c1.O=C(COc1ccc(Cl)c(F)c1)NCC1CCNC1.O=C(COc1ccc(Cl)c(F)c1)NCC1CCNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C23H25Cl2F2NO4.2C18H24ClFN2O4.2C13H16ClFN2O2.C10H20N2O2.C9H8ClFO2.C8H6ClFO3.2C2HF3O2/c24-20-5-3-18(9-22(20)26)31-13-16(29)2-1-15-7-8-28(11-15)12-17(30)14-32-19-4-6-21(25)23(27)10-19;2*1-18(2,3)26-17(24)22-7-6-12(10-22)9-21-16(23)11-25-13-4-5-14(19)15(20)8-13;2*14-11-2-1-10(5-12(11)15)19-8-13(18)17-7-9-3-4-16-6-9;1-10(2,3)14-9(13)12-5-4-8(6-11)7-12;10-8-2-1-6(3-9(8)11)12-4-7-5-13-7;9-6-2-1-5(3-7(6)10)13-4-8(11)12;2*3-2(4,5)1(6)7/h3-6,9-10,15,17,30H,1-2,7-8,11-14H2;2*4-5,8,12H,6-7,9-11H2,1-3H3,(H,21,23);2*1-2,5,9,16H,3-4,6-8H2,(H,17,18);8H,4-7,11H2,1-3H3;1-3,7H,4-5H2;1-3H,4H2,(H,11,12);2*(H,6,7)
InChIKeyPKVVMCBBGCRWAE-UHFFFAOYSA-N
XLogP21.06
TPSA493.91 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds38
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002671.05
LogP ≤ 521.06
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate);2-(4-chloro-3-fluorophenoxy)acetic acid;1-(4-chloro-3-fluorophenoxy)-4-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]butan-2-one;2-[(4-chloro-3-fluorophenoxy)methyl]oxirane;bis(2-(4-chloro-3-fluorophenoxy)-N-(pyrrolidin-3-ylmethyl)acetamide);bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate);2-(4-chloro-3-fluorophenoxy)acetic acid;1-(4-chloro-3-fluorophenoxy)-4-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]butan-2-one;2-[(4-chloro-3-fluorophenoxy)methyl]oxirane;bis(2-(4-chloro-3-fluorophenoxy)-N-(pyrrolidin-3-ylmethyl)acetamide);bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate);2-(4-chloro-3-fluorophenoxy)acetic acid;1-(4-chloro-3-fluorophenoxy)-4-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]butan-2-one;2-[(4-chloro-3-fluorophenoxy)methyl]oxirane;bis(2-(4-chloro-3-fluorophenoxy)-N-(pyrrolidin-3-ylmethyl)acetamide);bis(2,2,2-trifluoroacetic acid) (CID 157470663) is tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate);2-(4-chloro-3-fluorophenoxy)acetic acid;1-(4-chloro-3-fluorophenoxy)-4-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]butan-2-one;2-[(4-chloro-3-fluorophenoxy)methyl]oxirane;bis(2-(4-chloro-3-fluorophenoxy)-N-(pyrrolidin-3-ylmethyl)acetamide);bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate);2-(4-chloro-3-fluorophenoxy)acetic acid;1-(4-chloro-3-fluorophenoxy)-4-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]butan-2-one;2-[(4-chloro-3-fluorophenoxy)methyl]oxirane;bis(2-(4-chloro-3-fluorophenoxy)-N-(pyrrolidin-3-ylmethyl)acetamide);bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate);2-(4-chloro-3-fluorophenoxy)acetic acid;1-(4-chloro-3-fluorophenoxy)-4-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]butan-2-one;2-[(4-chloro-3-fluorophenoxy)methyl]oxirane;bis(2-(4-chloro-3-fluorophenoxy)-N-(pyrrolidin-3-ylmethyl)acetamide);bis(2,2,2-trifluoroacetic acid) is CC(C)(C)OC(=O)N1CCC(CN)C1.CC(C)(C)OC(=O)N1CCC(CNC(=O)COc2ccc(Cl)c(F)c2)C1.CC(C)(C)OC(=O)N1CCC(CNC(=O)COc2ccc(Cl)c(F)c2)C1.Fc1cc(OCC2CO2)ccc1Cl.O=C(CCC1CCN(CC(O)COc2ccc(Cl)c(F)c2)C1)COc1ccc(Cl)c(F)c1.O=C(COc1ccc(Cl)c(F)c1)NCC1CCNC1.O=C(COc1ccc(Cl)c(F)c1)NCC1CCNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)COc1ccc(Cl)c(F)c1.
What is the InChIKey of tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate);2-(4-chloro-3-fluorophenoxy)acetic acid;1-(4-chloro-3-fluorophenoxy)-4-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]butan-2-one;2-[(4-chloro-3-fluorophenoxy)methyl]oxirane;bis(2-(4-chloro-3-fluorophenoxy)-N-(pyrrolidin-3-ylmethyl)acetamide);bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PKVVMCBBGCRWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2F2NO4.2C18H24ClFN2O4.2C13H16ClFN2O2.C10H20N2O2.C9H8ClFO2.C8H6ClFO3.2C2HF3O2/c24-20-5-3-18(9-22(20)26)31-13-16(29)2-1-15-7-8-28(11-15)12-17(30)14-32-19-4-6-21(25)23(27)10-19;2*1-18(2,3)26-17(24)22-7-6-12(10-22)9-21-16(23)11-25-13-4-5-14(19)15(20)8-13;2*14-11-2-1-10(5-12(11)15)19-8-13(18)17-7-9-3-4-16-6-9;1-10(2,3)14-9(13)12-5-4-8(6-11)7-12;10-8-2-1-6(3-9(8)11)12-4-7-5-13-7;9-6-2-1-5(3-7(6)10)13-4-8(11)12;2*3-2(4,5)1(6)7/h3-6,9-10,15,17,30H,1-2,7-8,11-14H2;2*4-5,8,12H,6-7,9-11H2,1-3H3,(H,21,23);2*1-2,5,9,16H,3-4,6-8H2,(H,17,18);8H,4-7,11H2,1-3H3;1-3,7H,4-5H2;1-3H,4H2,(H,11,12);2*(H,6,7).
What are the key properties of tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate);2-(4-chloro-3-fluorophenoxy)acetic acid;1-(4-chloro-3-fluorophenoxy)-4-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]butan-2-one;2-[(4-chloro-3-fluorophenoxy)methyl]oxirane;bis(2-(4-chloro-3-fluorophenoxy)-N-(pyrrolidin-3-ylmethyl)acetamide);bis(2,2,2-trifluoroacetic acid)?
tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate);2-(4-chloro-3-fluorophenoxy)acetic acid;1-(4-chloro-3-fluorophenoxy)-4-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]butan-2-one;2-[(4-chloro-3-fluorophenoxy)methyl]oxirane;bis(2-(4-chloro-3-fluorophenoxy)-N-(pyrrolidin-3-ylmethyl)acetamide);bis(2,2,2-trifluoroacetic acid) has a molecular weight of 2671.05 g/mol, XLogP of 21.06, 38 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate);2-(4-chloro-3-fluorophenoxy)acetic acid;1-(4-chloro-3-fluorophenoxy)-4-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]butan-2-one;2-[(4-chloro-3-fluorophenoxy)methyl]oxirane;bis(2-(4-chloro-3-fluorophenoxy)-N-(pyrrolidin-3-ylmethyl)acetamide);bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157470663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).