bis(2-O-benzyl 1-O-tert-butyl pyrazolidine-1,2-dicarboxylate);benzyl N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]pyrazolidine-1-carboxylate;benzyl pyrazolidine-1-carboxylate;tert-butyl N-[[4-[2-(1-phenylmethoxyethenyl)pyrazolidine-1-carbonyl]phenyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;hydrochloride

C118H154ClN15O27 — CID 161165411

IUPACbis(2-O-benzyl 1-O-tert-butyl pyrazolidine-1,2-dicarboxylate);benzyl N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]pyrazolidine-1-carboxylate;benzyl pyrazolidine-1-carboxylate;tert-butyl N-[[4-[2-(1-phenylmethoxyethenyl)pyrazolidine-1-carbonyl]phenyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;hydrochloride
SMILESC=C(OCc1ccccc1)N1CCCN1C(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1.CC(C)(C)OC(=O)N1CCCN1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1CCCN1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)NCc1ccc(C(=O)N2CCCN2C(=O)OCc2ccccc2)cc1.CC(C)(C)OC(=O)NCc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)NNC(=O)OCc1ccccc1.Cl.O=C(OCc1ccccc1)N1CCCN1
InChIInChI=1S/C25H31N3O4.C24H29N3O5.2C16H22N2O4.C13H18N2O4.C13H17NO4.C11H14N2O2.ClH/c1-19(31-18-21-9-6-5-7-10-21)27-15-8-16-28(27)23(29)22-13-11-20(12-14-22)17-26-24(30)32-25(2,3)4;1-24(2,3)32-22(29)25-16-18-10-12-20(13-11-18)21(28)26-14-7-15-27(26)23(30)31-17-19-8-5-4-6-9-19;2*1-16(2,3)22-15(20)18-11-7-10-17(18)14(19)21-12-13-8-5-4-6-9-13;1-13(2,3)19-12(17)15-14-11(16)18-9-10-7-5-4-6-8-10;1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16;14-11(13-8-4-7-12-13)15-9-10-5-2-1-3-6-10;/h5-7,9-14H,1,8,15-18H2,2-4H3,(H,26,30);4-6,8-13H,7,14-17H2,1-3H3,(H,25,29);2*4-6,8-9H,7,10-12H2,1-3H3;4-8H,9H2,1-3H3,(H,14,16)(H,15,17);4-7H,8H2,1-3H3,(H,14,17)(H,15,16);1-3,5-6,12H,4,7-9H2;1H
InChIKeyWYJWKZSGDXAAAX-UHFFFAOYSA-N
MW2250.06 g/mol
LogP21.65
Rot. Bonds23

About bis(2-O-benzyl 1-O-tert-butyl pyrazolidine-1,2-dicarboxylate);benzyl N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]pyrazolidine-1-carboxylate;benzyl pyrazolidine-1-carboxylate;tert-butyl N-[[4-[2-(1-phenylmethoxyethenyl)pyrazolidine-1-carbonyl]phenyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;hydrochloride

bis(2-O-benzyl 1-O-tert-butyl pyrazolidine-1,2-dicarboxylate);benzyl N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]pyrazolidine-1-carboxylate;benzyl pyrazolidine-1-carboxylate;tert-butyl N-[[4-[2-(1-phenylmethoxyethenyl)pyrazolidine-1-carbonyl]phenyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;hydrochloride (PubChem CID 161165411) has the molecular formula C118H154ClN15O27 and a molecular weight of 2250.06 g/mol. Its IUPAC name is bis(2-O-benzyl 1-O-tert-butyl pyrazolidine-1,2-dicarboxylate);benzyl N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]pyrazolidine-1-carboxylate;benzyl pyrazolidine-1-carboxylate;tert-butyl N-[[4-[2-(1-phenylmethoxyethenyl)pyrazolidine-1-carbonyl]phenyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Namebis(2-O-benzyl 1-O-tert-butyl pyrazolidine-1,2-dicarboxylate);benzyl N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]pyrazolidine-1-carboxylate;benzyl pyrazolidine-1-carboxylate;tert-butyl N-[[4-[2-(1-phenylmethoxyethenyl)pyrazolidine-1-carbonyl]phenyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;hydrochloride
PubChem CID161165411
Molecular FormulaC118H154ClN15O27
Molecular Weight2250.06 g/mol
Exact Mass2248.08
IUPAC Namebis(2-O-benzyl 1-O-tert-butyl pyrazolidine-1,2-dicarboxylate);benzyl N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]pyrazolidine-1-carboxylate;benzyl pyrazolidine-1-carboxylate;tert-butyl N-[[4-[2-(1-phenylmethoxyethenyl)pyrazolidine-1-carbonyl]phenyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;hydrochloride
SMILESC=C(OCc1ccccc1)N1CCCN1C(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1.CC(C)(C)OC(=O)N1CCCN1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1CCCN1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)NCc1ccc(C(=O)N2CCCN2C(=O)OCc2ccccc2)cc1.CC(C)(C)OC(=O)NCc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)NNC(=O)OCc1ccccc1.Cl.O=C(OCc1ccccc1)N1CCCN1
InChIInChI=1S/C25H31N3O4.C24H29N3O5.2C16H22N2O4.C13H18N2O4.C13H17NO4.C11H14N2O2.ClH/c1-19(31-18-21-9-6-5-7-10-21)27-15-8-16-28(27)23(29)22-13-11-20(12-14-22)17-26-24(30)32-25(2,3)4;1-24(2,3)32-22(29)25-16-18-10-12-20(13-11-18)21(28)26-14-7-15-27(26)23(30)31-17-19-8-5-4-6-9-19;2*1-16(2,3)22-15(20)18-11-7-10-17(18)14(19)21-12-13-8-5-4-6-9-13;1-13(2,3)19-12(17)15-14-11(16)18-9-10-7-5-4-6-8-10;1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16;14-11(13-8-4-7-12-13)15-9-10-5-2-1-3-6-10;/h5-7,9-14H,1,8,15-18H2,2-4H3,(H,26,30);4-6,8-13H,7,14-17H2,1-3H3,(H,25,29);2*4-6,8-9H,7,10-12H2,1-3H3;4-8H,9H2,1-3H3,(H,14,16)(H,15,17);4-7H,8H2,1-3H3,(H,14,17)(H,15,16);1-3,5-6,12H,4,7-9H2;1H
InChIKeyWYJWKZSGDXAAAX-UHFFFAOYSA-N
XLogP21.65
TPSA471.31 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds23
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002250.06
LogP ≤ 521.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(2-O-benzyl 1-O-tert-butyl pyrazolidine-1,2-dicarboxylate);benzyl N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]pyrazolidine-1-carboxylate;benzyl pyrazolidine-1-carboxylate;tert-butyl N-[[4-[2-(1-phenylmethoxyethenyl)pyrazolidine-1-carbonyl]phenyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-O-benzyl 1-O-tert-butyl pyrazolidine-1,2-dicarboxylate);benzyl N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]pyrazolidine-1-carboxylate;benzyl pyrazolidine-1-carboxylate;tert-butyl N-[[4-[2-(1-phenylmethoxyethenyl)pyrazolidine-1-carbonyl]phenyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;hydrochloride?
The IUPAC name of bis(2-O-benzyl 1-O-tert-butyl pyrazolidine-1,2-dicarboxylate);benzyl N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]pyrazolidine-1-carboxylate;benzyl pyrazolidine-1-carboxylate;tert-butyl N-[[4-[2-(1-phenylmethoxyethenyl)pyrazolidine-1-carbonyl]phenyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;hydrochloride (CID 161165411) is bis(2-O-benzyl 1-O-tert-butyl pyrazolidine-1,2-dicarboxylate);benzyl N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]pyrazolidine-1-carboxylate;benzyl pyrazolidine-1-carboxylate;tert-butyl N-[[4-[2-(1-phenylmethoxyethenyl)pyrazolidine-1-carbonyl]phenyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for bis(2-O-benzyl 1-O-tert-butyl pyrazolidine-1,2-dicarboxylate);benzyl N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]pyrazolidine-1-carboxylate;benzyl pyrazolidine-1-carboxylate;tert-butyl N-[[4-[2-(1-phenylmethoxyethenyl)pyrazolidine-1-carbonyl]phenyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for bis(2-O-benzyl 1-O-tert-butyl pyrazolidine-1,2-dicarboxylate);benzyl N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]pyrazolidine-1-carboxylate;benzyl pyrazolidine-1-carboxylate;tert-butyl N-[[4-[2-(1-phenylmethoxyethenyl)pyrazolidine-1-carbonyl]phenyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;hydrochloride is C=C(OCc1ccccc1)N1CCCN1C(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1.CC(C)(C)OC(=O)N1CCCN1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1CCCN1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)NCc1ccc(C(=O)N2CCCN2C(=O)OCc2ccccc2)cc1.CC(C)(C)OC(=O)NCc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)NNC(=O)OCc1ccccc1.Cl.O=C(OCc1ccccc1)N1CCCN1.
What is the InChIKey of bis(2-O-benzyl 1-O-tert-butyl pyrazolidine-1,2-dicarboxylate);benzyl N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]pyrazolidine-1-carboxylate;benzyl pyrazolidine-1-carboxylate;tert-butyl N-[[4-[2-(1-phenylmethoxyethenyl)pyrazolidine-1-carbonyl]phenyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;hydrochloride?
The InChIKey is WYJWKZSGDXAAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4.C24H29N3O5.2C16H22N2O4.C13H18N2O4.C13H17NO4.C11H14N2O2.ClH/c1-19(31-18-21-9-6-5-7-10-21)27-15-8-16-28(27)23(29)22-13-11-20(12-14-22)17-26-24(30)32-25(2,3)4;1-24(2,3)32-22(29)25-16-18-10-12-20(13-11-18)21(28)26-14-7-15-27(26)23(30)31-17-19-8-5-4-6-9-19;2*1-16(2,3)22-15(20)18-11-7-10-17(18)14(19)21-12-13-8-5-4-6-9-13;1-13(2,3)19-12(17)15-14-11(16)18-9-10-7-5-4-6-8-10;1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16;14-11(13-8-4-7-12-13)15-9-10-5-2-1-3-6-10;/h5-7,9-14H,1,8,15-18H2,2-4H3,(H,26,30);4-6,8-13H,7,14-17H2,1-3H3,(H,25,29);2*4-6,8-9H,7,10-12H2,1-3H3;4-8H,9H2,1-3H3,(H,14,16)(H,15,17);4-7H,8H2,1-3H3,(H,14,17)(H,15,16);1-3,5-6,12H,4,7-9H2;1H.
What are the key properties of bis(2-O-benzyl 1-O-tert-butyl pyrazolidine-1,2-dicarboxylate);benzyl N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]pyrazolidine-1-carboxylate;benzyl pyrazolidine-1-carboxylate;tert-butyl N-[[4-[2-(1-phenylmethoxyethenyl)pyrazolidine-1-carbonyl]phenyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;hydrochloride?
bis(2-O-benzyl 1-O-tert-butyl pyrazolidine-1,2-dicarboxylate);benzyl N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]pyrazolidine-1-carboxylate;benzyl pyrazolidine-1-carboxylate;tert-butyl N-[[4-[2-(1-phenylmethoxyethenyl)pyrazolidine-1-carbonyl]phenyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;hydrochloride has a molecular weight of 2250.06 g/mol, XLogP of 21.65, 23 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-O-benzyl 1-O-tert-butyl pyrazolidine-1,2-dicarboxylate);benzyl N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]pyrazolidine-1-carboxylate;benzyl pyrazolidine-1-carboxylate;tert-butyl N-[[4-[2-(1-phenylmethoxyethenyl)pyrazolidine-1-carbonyl]phenyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 161165411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).