(3R,4S)-1-benzyl-4-(5-ethoxycarbonyl-2-methylphenyl)pyrrolidine-3-carboxylic acid

C22H25NO4 — CID 175983803

IUPAC(3R,4S)-1-benzyl-4-(5-ethoxycarbonyl-2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCCOC(=O)c1ccc(C)c([C@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C22H25NO4/c1-3-27-22(26)17-10-9-15(2)18(11-17)19-13-23(14-20(19)21(24)25)12-16-7-5-4-6-8-16/h4-11,19-20H,3,12-14H2,1-2H3,(H,24,25)/t19-,20+/m1/s1
InChIKeySSGLBLBZCAAAQP-UXHICEINSA-N
MW367.45 g/mol
LogP3.47
Rot. Bonds6

About (3R,4S)-1-benzyl-4-(5-ethoxycarbonyl-2-methylphenyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-benzyl-4-(5-ethoxycarbonyl-2-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 175983803) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-(5-ethoxycarbonyl-2-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-(5-ethoxycarbonyl-2-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID175983803
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(3R,4S)-1-benzyl-4-(5-ethoxycarbonyl-2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCCOC(=O)c1ccc(C)c([C@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C22H25NO4/c1-3-27-22(26)17-10-9-15(2)18(11-17)19-13-23(14-20(19)21(24)25)12-16-7-5-4-6-8-16/h4-11,19-20H,3,12-14H2,1-2H3,(H,24,25)/t19-,20+/m1/s1
InChIKeySSGLBLBZCAAAQP-UXHICEINSA-N
XLogP3.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 59563644
1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 134162557
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
(3S,4R)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344014
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid
CID 75217579
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylic acid
CID 23157106
(3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 71650307

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-(5-ethoxycarbonyl-2-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-benzyl-4-(5-ethoxycarbonyl-2-methylphenyl)pyrrolidine-3-carboxylic acid (CID 175983803) is (3R,4S)-1-benzyl-4-(5-ethoxycarbonyl-2-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-benzyl-4-(5-ethoxycarbonyl-2-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-benzyl-4-(5-ethoxycarbonyl-2-methylphenyl)pyrrolidine-3-carboxylic acid is CCOC(=O)c1ccc(C)c([C@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)O)c1.
What is the InChIKey of (3R,4S)-1-benzyl-4-(5-ethoxycarbonyl-2-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SSGLBLBZCAAAQP-UXHICEINSA-N. The full InChI is InChI=1S/C22H25NO4/c1-3-27-22(26)17-10-9-15(2)18(11-17)19-13-23(14-20(19)21(24)25)12-16-7-5-4-6-8-16/h4-11,19-20H,3,12-14H2,1-2H3,(H,24,25)/t19-,20+/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-(5-ethoxycarbonyl-2-methylphenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-benzyl-4-(5-ethoxycarbonyl-2-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-(5-ethoxycarbonyl-2-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 175983803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).