(3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid

C22H27NO2 — CID 71650307

IUPAC(3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1ccccc1[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C22H27NO2/c1-22(2,3)20-12-8-7-11-17(20)18-14-23(15-19(18)21(24)25)13-16-9-5-4-6-10-16/h4-12,18-19H,13-15H2,1-3H3,(H,24,25)/t18-,19+/m0/s1
InChIKeyBVCSMMHEJUJYIF-RBUKOAKNSA-N
MW337.46 g/mol
LogP4.28
Rot. Bonds4

About (3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 71650307) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID71650307
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1ccccc1[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C22H27NO2/c1-22(2,3)20-12-8-7-11-17(20)18-14-23(15-19(18)21(24)25)13-16-9-5-4-6-10-16/h4-12,18-19H,13-15H2,1-3H3,(H,24,25)/t18-,19+/m0/s1
InChIKeyBVCSMMHEJUJYIF-RBUKOAKNSA-N
XLogP4.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid 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

1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 75217589
1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid
CID 75217579
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344447
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
(3S,4R)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344014
1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 134162557
1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylic acid
CID 23157106
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 59563644
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid (CID 71650307) is (3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid is CC(C)(C)c1ccccc1[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BVCSMMHEJUJYIF-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H27NO2/c1-22(2,3)20-12-8-7-11-17(20)18-14-23(15-19(18)21(24)25)13-16-9-5-4-6-10-16/h4-12,18-19H,13-15H2,1-3H3,(H,24,25)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 337.46 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71650307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).