tert-butyl (2R)-2-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbonyl]pyrrolidine-1-carboxylate

C29H30Cl2F2N6O5S — CID 170755882

IUPACtert-butyl (2R)-2-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)CC2c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C1
InChIInChI=1S/C29H30Cl2F2N6O5S/c1-27(2,3)44-26(42)39-8-4-5-20(39)23(40)38-13-28(14-38)12-37(24(41)21-10-34-15-45-21)11-17(28)22-35-36-25(43-22)29(32,33)16-6-7-18(30)19(31)9-16/h6-7,9-10,15,17,20H,4-5,8,11-14H2,1-3H3/t17?,20-/m1/s1
InChIKeyQHRLKHFWOURLOA-UUSAFJCLSA-N
MW683.57 g/mol
LogP5.44
Rot. Bonds5

About tert-butyl (2R)-2-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 170755882) has the molecular formula C29H30Cl2F2N6O5S and a molecular weight of 683.57 g/mol. Its IUPAC name is tert-butyl (2R)-2-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbonyl]pyrrolidine-1-carboxylate
PubChem CID170755882
Molecular FormulaC29H30Cl2F2N6O5S
Molecular Weight683.57 g/mol
Exact Mass682.13
IUPAC Nametert-butyl (2R)-2-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)CC2c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C1
InChIInChI=1S/C29H30Cl2F2N6O5S/c1-27(2,3)44-26(42)39-8-4-5-20(39)23(40)38-13-28(14-38)12-37(24(41)21-10-34-15-45-21)11-17(28)22-35-36-25(43-22)29(32,33)16-6-7-18(30)19(31)9-16/h6-7,9-10,15,17,20H,4-5,8,11-14H2,1-3H3/t17?,20-/m1/s1
InChIKeyQHRLKHFWOURLOA-UUSAFJCLSA-N
XLogP5.44
TPSA121.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.57
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2R)-2-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbonyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbonyl]pyrrolidine-1-carboxylate (CID 170755882) is tert-butyl (2R)-2-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)CC2c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C1.
What is the InChIKey of tert-butyl (2R)-2-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is QHRLKHFWOURLOA-UUSAFJCLSA-N. The full InChI is InChI=1S/C29H30Cl2F2N6O5S/c1-27(2,3)44-26(42)39-8-4-5-20(39)23(40)38-13-28(14-38)12-37(24(41)21-10-34-15-45-21)11-17(28)22-35-36-25(43-22)29(32,33)16-6-7-18(30)19(31)9-16/h6-7,9-10,15,17,20H,4-5,8,11-14H2,1-3H3/t17?,20-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 683.57 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170755882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).