(3S)-1-[5-(4-methylphenyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxylic acid

C17H18N2O4 — CID 119173905

IUPAC(3S)-1-[5-(4-methylphenyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCc1ccc(-c2ocnc2C(=O)N2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C17H18N2O4/c1-11-4-6-12(7-5-11)15-14(18-10-23-15)16(20)19-8-2-3-13(9-19)17(21)22/h4-7,10,13H,2-3,8-9H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyIFJRXFOZIJAELS-ZDUSSCGKSA-N
MW314.34 g/mol
LogP2.59
Rot. Bonds3

About (3S)-1-[5-(4-methylphenyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxylic acid

(3S)-1-[5-(4-methylphenyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 119173905) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (3S)-1-[5-(4-methylphenyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[5-(4-methylphenyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID119173905
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(3S)-1-[5-(4-methylphenyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCc1ccc(-c2ocnc2C(=O)N2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C17H18N2O4/c1-11-4-6-12(7-5-11)15-14(18-10-23-15)16(20)19-8-2-3-13(9-19)17(21)22/h4-7,10,13H,2-3,8-9H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyIFJRXFOZIJAELS-ZDUSSCGKSA-N
XLogP2.59
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(4-methylphenyl)-1,3-oxazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119355297
(3R)-1-[5-(4-methylphenyl)-1,3-oxazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124696527
(3-aminopyrrolidin-1-yl)-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone;dihydrochloride
CID 119482806
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
(3R)-1-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]piperidine-3-carboxylic acid
CID 124697990
1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone
CID 119416396
(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136477
(3S)-1-(5-methyl-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid
CID 124698920
1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone;dihydrochloride
CID 119416395
[5-(4-fluorophenyl)-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 110244642
1-[5-(2-fluorophenyl)-1,3-oxazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 154844847
(3S)-1-[5-(3-fluorophenyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxamide
CID 51493997

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(4-methylphenyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[5-(4-methylphenyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxylic acid (CID 119173905) is (3S)-1-[5-(4-methylphenyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[5-(4-methylphenyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[5-(4-methylphenyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxylic acid is Cc1ccc(-c2ocnc2C(=O)N2CCC[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S)-1-[5-(4-methylphenyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is IFJRXFOZIJAELS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-4-6-12(7-5-11)15-14(18-10-23-15)16(20)19-8-2-3-13(9-19)17(21)22/h4-7,10,13H,2-3,8-9H2,1H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (3S)-1-[5-(4-methylphenyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[5-(4-methylphenyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(4-methylphenyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119173905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).