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

C17H18N2O4 — CID 38349038

IUPACmethyl 4-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC[C@H]2c2cc(C)on2)cc1
InChIInChI=1S/C17H18N2O4/c1-11-10-14(18-23-11)15-4-3-9-19(15)16(20)12-5-7-13(8-6-12)17(21)22-2/h5-8,10,15H,3-4,9H2,1-2H3/t15-/m0/s1
InChIKeyNHXNAKYWWCKCEM-HNNXBMFYSA-N
MW314.34 g/mol
LogP2.75
Rot. Bonds3

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

methyl 4-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]benzoate (PubChem CID 38349038) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 4-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]benzoate
PubChem CID38349038
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl 4-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC[C@H]2c2cc(C)on2)cc1
InChIInChI=1S/C17H18N2O4/c1-11-10-14(18-23-11)15-4-3-9-19(15)16(20)12-5-7-13(8-6-12)17(21)22-2/h5-8,10,15H,3-4,9H2,1-2H3/t15-/m0/s1
InChIKeyNHXNAKYWWCKCEM-HNNXBMFYSA-N
XLogP2.75
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-tert-butyl-4-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]benzamide
CID 52513124
methyl 4-[[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]benzoate
CID 50809341
[(2R)-2-(5-methyl-1,2-oxazol-3-yl)azepan-1-yl]-pyridin-4-ylmethanone
CID 92553808
(2,3-dimethylquinoxalin-6-yl)-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 94002544
methyl 3-chloro-4-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]amino]benzoate
CID 97282371
cyclopentyl-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 53017082
[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 92731587
(5-ethylthiophen-2-yl)-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 94002545
[2-(5-methyl-1,2-oxazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone
CID 110225920
cyclohexyl-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 94002505
cyclohexyl-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 94002506
(2R)-N-cyclohexyl-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 93070285

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]benzoate (CID 38349038) is methyl 4-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCC[C@H]2c2cc(C)on2)cc1.
What is the InChIKey of methyl 4-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]benzoate?
The InChIKey is NHXNAKYWWCKCEM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-10-14(18-23-11)15-4-3-9-19(15)16(20)12-5-7-13(8-6-12)17(21)22-2/h5-8,10,15H,3-4,9H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]benzoate?
methyl 4-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]benzoate has a molecular weight of 314.34 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]benzoate is sourced from PubChem (CID 38349038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).