[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C19H20ClN3O5 — CID 9336636

IUPAC[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)N1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C19H20ClN3O5/c1-11-16(17(22-28-11)13-6-2-3-7-14(13)20)19(26)27-10-15(24)23-8-4-5-12(9-23)18(21)25/h2-3,6-7,12H,4-5,8-10H2,1H3,(H2,21,25)/t12-/m0/s1
InChIKeySQKYCNQXTMUZTD-LBPRGKRZSA-N
MW405.84 g/mol
LogP2.18
Rot. Bonds5

About [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 9336636) has the molecular formula C19H20ClN3O5 and a molecular weight of 405.84 g/mol. Its IUPAC name is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID9336636
Molecular FormulaC19H20ClN3O5
Molecular Weight405.84 g/mol
Exact Mass405.11
IUPAC Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)N1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C19H20ClN3O5/c1-11-16(17(22-28-11)13-6-2-3-7-14(13)20)19(26)27-10-15(24)23-8-4-5-12(9-23)18(21)25/h2-3,6-7,12H,4-5,8-10H2,1H3,(H2,21,25)/t12-/m0/s1
InChIKeySQKYCNQXTMUZTD-LBPRGKRZSA-N
XLogP2.18
TPSA115.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate with MolForge

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Related Compounds

1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxamide
CID 78815860
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 8704954
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9336683
ethyl (3S)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 1147643
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7291240
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886891
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7377041
N-(2-aminoethyl)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxamide
CID 119480892
phenacyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 1016479
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8844863
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 743641
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 9228589

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 9336636) is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)N1CCC[C@H](C(N)=O)C1.
What is the InChIKey of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is SQKYCNQXTMUZTD-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20ClN3O5/c1-11-16(17(22-28-11)13-6-2-3-7-14(13)20)19(26)27-10-15(24)23-8-4-5-12(9-23)18(21)25/h2-3,6-7,12H,4-5,8-10H2,1H3,(H2,21,25)/t12-/m0/s1.
What are the key properties of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 405.84 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 9336636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).