(3S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid

C16H15ClN2O4 — CID 124703265

IUPAC(3S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)Cc2coc(-c3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C16H15ClN2O4/c17-12-3-1-10(2-4-12)15-18-13(9-23-15)7-14(20)19-6-5-11(8-19)16(21)22/h1-4,9,11H,5-8H2,(H,21,22)/t11-/m0/s1
InChIKeyVGFNSIPJJUOTOI-NSHDSACASA-N
MW334.76 g/mol
LogP2.47
Rot. Bonds4

About (3S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid

(3S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 124703265) has the molecular formula C16H15ClN2O4 and a molecular weight of 334.76 g/mol. Its IUPAC name is (3S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID124703265
Molecular FormulaC16H15ClN2O4
Molecular Weight334.76 g/mol
Exact Mass334.07
IUPAC Name(3S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)Cc2coc(-c3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C16H15ClN2O4/c17-12-3-1-10(2-4-12)15-18-13(9-23-15)7-14(20)19-6-5-11(8-19)16(21)22/h1-4,9,11H,5-8H2,(H,21,22)/t11-/m0/s1
InChIKeyVGFNSIPJJUOTOI-NSHDSACASA-N
XLogP2.47
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
CID 63031516
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995020
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124697594
N-(2-aminoethyl)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]piperidine-3-carboxamide;hydrochloride
CID 119481974
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119546423
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanone;hydrochloride
CID 120658276
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanone;hydrochloride
CID 119596276
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethanone
CID 119411851
(2R)-4-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 124704000
(3R)-4-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]morpholine-3-carboxylic acid
CID 125119510
3-[(2S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]piperidin-2-yl]propanoic acid
CID 124699674
1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122000012

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid (CID 124703265) is (3S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)Cc2coc(-c3ccc(Cl)cc3)n2)C1.
What is the InChIKey of (3S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VGFNSIPJJUOTOI-NSHDSACASA-N. The full InChI is InChI=1S/C16H15ClN2O4/c17-12-3-1-10(2-4-12)15-18-13(9-23-15)7-14(20)19-6-5-11(8-19)16(21)22/h1-4,9,11H,5-8H2,(H,21,22)/t11-/m0/s1.
What are the key properties of (3S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 334.76 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124703265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).