tert-butyl (2R,3S,4S,5S)-4-(aminomethyl)-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxylate

C28H38ClFN2O3 — CID 175916095

IUPACtert-butyl (2R,3S,4S,5S)-4-(aminomethyl)-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxylate
SMILESCOc1ccc(F)c([C@@]2(CN)[C@H](CC(C)(C)C)N[C@@H](C(=O)OC(C)(C)C)[C@@H]2c2ccccc2Cl)c1
InChIInChI=1S/C28H38ClFN2O3/c1-26(2,3)15-22-28(16-31,19-14-17(34-7)12-13-21(19)30)23(18-10-8-9-11-20(18)29)24(32-22)25(33)35-27(4,5)6/h8-14,22-24,32H,15-16,31H2,1-7H3/t22-,23-,24+,28-/m0/s1
InChIKeyIRWZVHXGJKAOGQ-UKWMHNODSA-N
MW505.07 g/mol
LogP5.59
Rot. Bonds6

About tert-butyl (2R,3S,4S,5S)-4-(aminomethyl)-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxylate

tert-butyl (2R,3S,4S,5S)-4-(aminomethyl)-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxylate (PubChem CID 175916095) has the molecular formula C28H38ClFN2O3 and a molecular weight of 505.07 g/mol. Its IUPAC name is tert-butyl (2R,3S,4S,5S)-4-(aminomethyl)-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4S,5S)-4-(aminomethyl)-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxylate
PubChem CID175916095
Molecular FormulaC28H38ClFN2O3
Molecular Weight505.07 g/mol
Exact Mass504.26
IUPAC Nametert-butyl (2R,3S,4S,5S)-4-(aminomethyl)-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxylate
SMILESCOc1ccc(F)c([C@@]2(CN)[C@H](CC(C)(C)C)N[C@@H](C(=O)OC(C)(C)C)[C@@H]2c2ccccc2Cl)c1
InChIInChI=1S/C28H38ClFN2O3/c1-26(2,3)15-22-28(16-31,19-14-17(34-7)12-13-21(19)30)23(18-10-8-9-11-20(18)29)24(32-22)25(33)35-27(4,5)6/h8-14,22-24,32H,15-16,31H2,1-7H3/t22-,23-,24+,28-/m0/s1
InChIKeyIRWZVHXGJKAOGQ-UKWMHNODSA-N
XLogP5.59
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.07
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,3S,4S,5S)-4-(aminomethyl)-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R,3R,4S,5S)-4-(aminomethyl)-4-(4-chloro-2-fluorophenyl)-3-(2,3-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 172715278
4-(aminomethyl)-3-(3-chloro-2-fluorophenyl)-4-(2,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 175758425
tert-butyl (2R,3S,4R,5S)-4-(5-chloro-2-fluorophenyl)-4-cyano-3-(2,3-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 175807187
methyl 4-[[(2R,3R,4S,5S)-4-(aminomethyl)-4-(4-chloro-2-fluorophenyl)-3-(2,3-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
CID 172746700
tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-3-phenylpyrrolidine-2-carboxylate
CID 172702197
tert-butyl (3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 67227725
tert-butyl (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 59249389
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 77445583
tert-butyl (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 59249451
tert-butyl (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 143958761
tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(3,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 59249632
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4S,5S)-4-(aminomethyl)-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4S,5S)-4-(aminomethyl)-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxylate (CID 175916095) is tert-butyl (2R,3S,4S,5S)-4-(aminomethyl)-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4S,5S)-4-(aminomethyl)-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4S,5S)-4-(aminomethyl)-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxylate is COc1ccc(F)c([C@@]2(CN)[C@H](CC(C)(C)C)N[C@@H](C(=O)OC(C)(C)C)[C@@H]2c2ccccc2Cl)c1.
What is the InChIKey of tert-butyl (2R,3S,4S,5S)-4-(aminomethyl)-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxylate?
The InChIKey is IRWZVHXGJKAOGQ-UKWMHNODSA-N. The full InChI is InChI=1S/C28H38ClFN2O3/c1-26(2,3)15-22-28(16-31,19-14-17(34-7)12-13-21(19)30)23(18-10-8-9-11-20(18)29)24(32-22)25(33)35-27(4,5)6/h8-14,22-24,32H,15-16,31H2,1-7H3/t22-,23-,24+,28-/m0/s1.
What are the key properties of tert-butyl (2R,3S,4S,5S)-4-(aminomethyl)-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxylate?
tert-butyl (2R,3S,4S,5S)-4-(aminomethyl)-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxylate has a molecular weight of 505.07 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4S,5S)-4-(aminomethyl)-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 175916095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).