(2S)-1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid

C19H19ClN2O3 — CID 122038743

IUPAC(2S)-1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(Nc1cccc(CN2CCC[C@H]2C(=O)O)c1)c1ccccc1Cl
InChIInChI=1S/C19H19ClN2O3/c20-16-8-2-1-7-15(16)18(23)21-14-6-3-5-13(11-14)12-22-10-4-9-17(22)19(24)25/h1-3,5-8,11,17H,4,9-10,12H2,(H,21,23)(H,24,25)/t17-/m0/s1
InChIKeyBBGWXKSLGYDMDQ-KRWDZBQOSA-N
MW358.83 g/mol
LogP3.64
Rot. Bonds5

About (2S)-1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 122038743) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is (2S)-1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID122038743
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name(2S)-1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(Nc1cccc(CN2CCC[C@H]2C(=O)O)c1)c1ccccc1Cl
InChIInChI=1S/C19H19ClN2O3/c20-16-8-2-1-7-15(16)18(23)21-14-6-3-5-13(11-14)12-22-10-4-9-17(22)19(24)25/h1-3,5-8,11,17H,4,9-10,12H2,(H,21,23)(H,24,25)/t17-/m0/s1
InChIKeyBBGWXKSLGYDMDQ-KRWDZBQOSA-N
XLogP3.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]piperidine-2-carboxylic acid
CID 122040449
(2S)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038742
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
3-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 97337283
3-[3-[(1-benzylpiperidine-2-carbonyl)amino]phenyl]propanoic acid
CID 120613936
1-[(3-hydroxyphenyl)methyl]piperidine-2-carboxylic acid
CID 65054111
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
2-chloro-N-[3-[(2,5-dimethylpiperazin-1-yl)methyl]phenyl]benzamide
CID 120905897
N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-1-phenylpyrazole-3-carboxamide
CID 60560463
(2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 52507478
2-chloro-N-[3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzamide
CID 120967927
(2S)-1-benzyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 39855223

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 122038743) is (2S)-1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid is O=C(Nc1cccc(CN2CCC[C@H]2C(=O)O)c1)c1ccccc1Cl.
What is the InChIKey of (2S)-1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BBGWXKSLGYDMDQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c20-16-8-2-1-7-15(16)18(23)21-14-6-3-5-13(11-14)12-22-10-4-9-17(22)19(24)25/h1-3,5-8,11,17H,4,9-10,12H2,(H,21,23)(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 358.83 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122038743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).