ethyl (3S)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxylate

C19H21ClN2O4 — CID 1147643

IUPACethyl (3S)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2c(-c3ccccc3Cl)noc2C)C1
InChIInChI=1S/C19H21ClN2O4/c1-3-25-19(24)13-7-6-10-22(11-13)18(23)16-12(2)26-21-17(16)14-8-4-5-9-15(14)20/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3/t13-/m0/s1
InChIKeyPMFJZRSKWNQWMG-ZDUSSCGKSA-N
MW376.84 g/mol
LogP3.72
Rot. Bonds4

About ethyl (3S)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxylate

ethyl (3S)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 1147643) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is ethyl (3S)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID1147643
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Nameethyl (3S)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2c(-c3ccccc3Cl)noc2C)C1
InChIInChI=1S/C19H21ClN2O4/c1-3-25-19(24)13-7-6-10-22(11-13)18(23)16-12(2)26-21-17(16)14-8-4-5-9-15(14)20/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3/t13-/m0/s1
InChIKeyPMFJZRSKWNQWMG-ZDUSSCGKSA-N
XLogP3.72
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxamide
CID 78815860
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886891
N-(2-aminoethyl)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxamide
CID 119480892
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 743641
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119490813
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9336636
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95225246
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 121105782
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3-ethylsulfonylazetidin-1-yl)methanone
CID 121164338
1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-ethylpiperidine-4-carboxamide
CID 78863680
ethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate
CID 92887818
ethyl 1-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 3849184

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxylate (CID 1147643) is ethyl (3S)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2c(-c3ccccc3Cl)noc2C)C1.
What is the InChIKey of ethyl (3S)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is PMFJZRSKWNQWMG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-3-25-19(24)13-7-6-10-22(11-13)18(23)16-12(2)26-21-17(16)14-8-4-5-9-15(14)20/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 376.84 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 1147643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).