tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylate

C31H30Cl2F2N2O3 — CID 58046952

IUPACtert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylate
SMILESCOc1cccc(CN2C(C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C31H30Cl2F2N2O3/c1-18-31(17-36,23-13-12-20(32)15-25(23)34)26(22-10-7-11-24(33)27(22)35)28(29(38)40-30(2,3)4)37(18)16-19-8-6-9-21(14-19)39-5/h6-15,18,26,28H,16H2,1-5H3/t18?,26-,28+,31+/m0/s1
InChIKeyNDXGCCXZEZYJCB-IBCNTVGOSA-N
MW587.49 g/mol
LogP7.44
Rot. Bonds6

About tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylate

tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylate (PubChem CID 58046952) has the molecular formula C31H30Cl2F2N2O3 and a molecular weight of 587.49 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylate
PubChem CID58046952
Molecular FormulaC31H30Cl2F2N2O3
Molecular Weight587.49 g/mol
Exact Mass586.16
IUPAC Nametert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylate
SMILESCOc1cccc(CN2C(C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C31H30Cl2F2N2O3/c1-18-31(17-36,23-13-12-20(32)15-25(23)34)26(22-10-7-11-24(33)27(22)35)28(29(38)40-30(2,3)4)37(18)16-19-8-6-9-21(14-19)39-5/h6-15,18,26,28H,16H2,1-5H3/t18?,26-,28+,31+/m0/s1
InChIKeyNDXGCCXZEZYJCB-IBCNTVGOSA-N
XLogP7.44
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.49
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate
CID 66666402
tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylate
CID 58046965
tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethyl-3-oxo-3-phenylmethoxypropyl)pyrrolidine-2-carboxylate
CID 67297241
tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate
CID 67296927
(4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 138110054
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249429
1-[4-(aminomethyl)cyclohexyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 175872531
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;ethane
CID 138958210
(2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid
CID 70941690
methyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1R,2R)-2-methoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
CID 56603127
methyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
CID 56603069
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxylic acid
CID 68617643

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylate (CID 58046952) is tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylate is COc1cccc(CN2C(C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylate?
The InChIKey is NDXGCCXZEZYJCB-IBCNTVGOSA-N. The full InChI is InChI=1S/C31H30Cl2F2N2O3/c1-18-31(17-36,23-13-12-20(32)15-25(23)34)26(22-10-7-11-24(33)27(22)35)28(29(38)40-30(2,3)4)37(18)16-19-8-6-9-21(14-19)39-5/h6-15,18,26,28H,16H2,1-5H3/t18?,26-,28+,31+/m0/s1.
What are the key properties of tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylate?
tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylate has a molecular weight of 587.49 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 58046952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).