(3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid

C19H19NO3 — CID 124703438

IUPAC(3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2ccccc2Cc2ccccc2)C1
InChIInChI=1S/C19H19NO3/c21-18(20-11-10-16(13-20)19(22)23)17-9-5-4-8-15(17)12-14-6-2-1-3-7-14/h1-9,16H,10-13H2,(H,22,23)/t16-/m0/s1
InChIKeyZJMOIPMSUBGPSM-INIZCTEOSA-N
MW309.37 g/mol
LogP2.82
Rot. Bonds4

About (3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid

(3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 124703438) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID124703438
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2ccccc2Cc2ccccc2)C1
InChIInChI=1S/C19H19NO3/c21-18(20-11-10-16(13-20)19(22)23)17-9-5-4-8-15(17)12-14-6-2-1-3-7-14/h1-9,16H,10-13H2,(H,22,23)/t16-/m0/s1
InChIKeyZJMOIPMSUBGPSM-INIZCTEOSA-N
XLogP2.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-benzylbenzoyl)piperidine-3-carboxylic acid
CID 45429245
1-[2-(2-phenylethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119355127
azocan-1-yl-(2-benzylphenyl)methanone
CID 112793165
(2-benzylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119637270
(2-benzylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110878417
1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119353894
(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129368662
1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid
CID 22322640
N-(2-aminoethyl)-1-(2-benzylbenzoyl)piperidine-3-carboxamide
CID 119480881
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
(2-benzylphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119646387
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(2-benzylphenyl)methanone
CID 125135374

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid (CID 124703438) is (3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)c2ccccc2Cc2ccccc2)C1.
What is the InChIKey of (3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZJMOIPMSUBGPSM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19NO3/c21-18(20-11-10-16(13-20)19(22)23)17-9-5-4-8-15(17)12-14-6-2-1-3-7-14/h1-9,16H,10-13H2,(H,22,23)/t16-/m0/s1.
What are the key properties of (3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid?
(3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124703438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).