3-[[1-[(2-chlorophenyl)carbamoyl]pyrrolidin-3-yl]methyl]benzoic acid

C19H19ClN2O3 — CID 56882018

IUPAC3-[[1-[(2-chlorophenyl)carbamoyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2CCN(C(=O)Nc3ccccc3Cl)C2)c1
InChIInChI=1S/C19H19ClN2O3/c20-16-6-1-2-7-17(16)21-19(25)22-9-8-14(12-22)10-13-4-3-5-15(11-13)18(23)24/h1-7,11,14H,8-10,12H2,(H,21,25)(H,23,24)
InChIKeyQSUHNYJUMVPSSR-UHFFFAOYSA-N
MW358.83 g/mol
LogP4.13
Rot. Bonds4

About 3-[[1-[(2-chlorophenyl)carbamoyl]pyrrolidin-3-yl]methyl]benzoic acid

3-[[1-[(2-chlorophenyl)carbamoyl]pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 56882018) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 3-[[1-[(2-chlorophenyl)carbamoyl]pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-[(2-chlorophenyl)carbamoyl]pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID56882018
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name3-[[1-[(2-chlorophenyl)carbamoyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2CCN(C(=O)Nc3ccccc3Cl)C2)c1
InChIInChI=1S/C19H19ClN2O3/c20-16-6-1-2-7-17(16)21-19(25)22-9-8-14(12-22)10-13-4-3-5-15(11-13)18(23)24/h1-7,11,14H,8-10,12H2,(H,21,25)(H,23,24)
InChIKeyQSUHNYJUMVPSSR-UHFFFAOYSA-N
XLogP4.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
CID 56904595
3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95729628
N-(2-chlorophenyl)-4-(ethylaminomethyl)piperidine-1-carboxamide
CID 80552313
3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid
CID 97131866
1-(4-benzylpiperidine-1-carbonyl)-N-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 108979998
4-benzyl-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 3857364
(3S)-N-(2-chlorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide
CID 172646373
N-(2-chlorophenyl)-3-(cyclopropylmethoxy)pyrrolidine-1-carboxamide
CID 121197665
4-benzyl-N-(2-tert-butylphenyl)piperidine-1-carboxamide
CID 3455496
3-benzyl-N-(3-fluoro-4-pyridinyl)pyrrolidine-1-carboxamide
CID 126768823
3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95727206
3-benzyl-N-(3-methylsulfinylphenyl)pyrrolidine-1-carboxamide
CID 71992201

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-chlorophenyl)carbamoyl]pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[1-[(2-chlorophenyl)carbamoyl]pyrrolidin-3-yl]methyl]benzoic acid (CID 56882018) is 3-[[1-[(2-chlorophenyl)carbamoyl]pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-[(2-chlorophenyl)carbamoyl]pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[1-[(2-chlorophenyl)carbamoyl]pyrrolidin-3-yl]methyl]benzoic acid is O=C(O)c1cccc(CC2CCN(C(=O)Nc3ccccc3Cl)C2)c1.
What is the InChIKey of 3-[[1-[(2-chlorophenyl)carbamoyl]pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is QSUHNYJUMVPSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c20-16-6-1-2-7-17(16)21-19(25)22-9-8-14(12-22)10-13-4-3-5-15(11-13)18(23)24/h1-7,11,14H,8-10,12H2,(H,21,25)(H,23,24).
What are the key properties of 3-[[1-[(2-chlorophenyl)carbamoyl]pyrrolidin-3-yl]methyl]benzoic acid?
3-[[1-[(2-chlorophenyl)carbamoyl]pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 358.83 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-chlorophenyl)carbamoyl]pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 56882018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).