methyl 3-chloro-4-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]amino]benzoate

C18H20ClN3O4 — CID 97282371

IUPACmethyl 3-chloro-4-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCCC[C@H]2c2cc(C)on2)c(Cl)c1
InChIInChI=1S/C18H20ClN3O4/c1-11-9-15(21-26-11)16-5-3-4-8-22(16)18(24)20-14-7-6-12(10-13(14)19)17(23)25-2/h6-7,9-10,16H,3-5,8H2,1-2H3,(H,20,24)/t16-/m0/s1
InChIKeyXNDSYIBCAKGTDQ-INIZCTEOSA-N
MW377.83 g/mol
LogP4.18
Rot. Bonds3

About methyl 3-chloro-4-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]amino]benzoate

methyl 3-chloro-4-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]amino]benzoate (PubChem CID 97282371) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is methyl 3-chloro-4-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]amino]benzoate
PubChem CID97282371
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Namemethyl 3-chloro-4-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCCC[C@H]2c2cc(C)on2)c(Cl)c1
InChIInChI=1S/C18H20ClN3O4/c1-11-9-15(21-26-11)16-5-3-4-8-22(16)18(24)20-14-7-6-12(10-13(14)19)17(23)25-2/h6-7,9-10,16H,3-5,8H2,1-2H3,(H,20,24)/t16-/m0/s1
InChIKeyXNDSYIBCAKGTDQ-INIZCTEOSA-N
XLogP4.18
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-chloro-4-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]benzoate
CID 38349038
N-(2,4-difluorophenyl)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 53009661
methyl 4-[[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]benzoate
CID 50809341
N-[2,3-dimethyl-5-(tetrazol-1-yl)phenyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
CID 72931194
(2S)-N-[3-(ethylcarbamoyl)-2-methylphenyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
CID 97276049
(2S)-N-(4-fluorophenyl)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 94035214
cyclopentyl-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 53017082
N-(2,4-dichlorophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 42760812
(2R)-N-cyclohexyl-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 93070285
cyclohexyl-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 94002506
cyclohexyl-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 94002505
[(2R)-2-(5-methyl-1,2-oxazol-3-yl)azepan-1-yl]-pyridin-4-ylmethanone
CID 92553808

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-chloro-4-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]amino]benzoate (CID 97282371) is methyl 3-chloro-4-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-chloro-4-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCCC[C@H]2c2cc(C)on2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]amino]benzoate?
The InChIKey is XNDSYIBCAKGTDQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-11-9-15(21-26-11)16-5-3-4-8-22(16)18(24)20-14-7-6-12(10-13(14)19)17(23)25-2/h6-7,9-10,16H,3-5,8H2,1-2H3,(H,20,24)/t16-/m0/s1.
What are the key properties of methyl 3-chloro-4-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]amino]benzoate?
methyl 3-chloro-4-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]amino]benzoate has a molecular weight of 377.83 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 97282371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).