(3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid

C14H16ClNO3 — CID 124700361

IUPAC(3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)CCc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H16ClNO3/c15-12-4-1-10(2-5-12)3-6-13(17)16-8-7-11(9-16)14(18)19/h1-2,4-5,11H,3,6-9H2,(H,18,19)/t11-/m0/s1
InChIKeyUKRIIPZPZCRDRE-NSHDSACASA-N
MW281.74 g/mol
LogP2.21
Rot. Bonds4

About (3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid

(3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 124700361) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is (3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID124700361
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name(3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)CCc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H16ClNO3/c15-12-4-1-10(2-5-12)3-6-13(17)16-8-7-11(9-16)14(18)19/h1-2,4-5,11H,3,6-9H2,(H,18,19)/t11-/m0/s1
InChIKeyUKRIIPZPZCRDRE-NSHDSACASA-N
XLogP2.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 45341294
1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355369
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
(3R)-1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 81118292
(3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid
CID 124696647
(3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid
CID 124700041
1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]pyrrolidine-3-carboxylic acid
CID 119354501
(3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81119955
ethyl 1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 35763528
3-(4-chlorophenyl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 21025482
(3R)-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid
CID 124576632
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355315

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid (CID 124700361) is (3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)CCc2ccc(Cl)cc2)C1.
What is the InChIKey of (3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UKRIIPZPZCRDRE-NSHDSACASA-N. The full InChI is InChI=1S/C14H16ClNO3/c15-12-4-1-10(2-5-12)3-6-13(17)16-8-7-11(9-16)14(18)19/h1-2,4-5,11H,3,6-9H2,(H,18,19)/t11-/m0/s1.
What are the key properties of (3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 281.74 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124700361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).