(2S)-N-(4-nitrophenyl)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide

C17H20N4O4 — CID 95079719

IUPAC(2S)-N-(4-nitrophenyl)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
SMILESCC(C)c1cc([C@@H]2CCCN2C(=O)Nc2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C17H20N4O4/c1-11(2)16-10-14(19-25-16)15-4-3-9-20(15)17(22)18-12-5-7-13(8-6-12)21(23)24/h5-8,10-11,15H,3-4,9H2,1-2H3,(H,18,22)/t15-/m0/s1
InChIKeyVYRNPFILBIPNFT-HNNXBMFYSA-N
MW344.37 g/mol
LogP4.08
Rot. Bonds4

About (2S)-N-(4-nitrophenyl)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide

(2S)-N-(4-nitrophenyl)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide (PubChem CID 95079719) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is (2S)-N-(4-nitrophenyl)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-nitrophenyl)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
PubChem CID95079719
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name(2S)-N-(4-nitrophenyl)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
SMILESCC(C)c1cc([C@@H]2CCCN2C(=O)Nc2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C17H20N4O4/c1-11(2)16-10-14(19-25-16)15-4-3-9-20(15)17(22)18-12-5-7-13(8-6-12)21(23)24/h5-8,10-11,15H,3-4,9H2,1-2H3,(H,18,22)/t15-/m0/s1
InChIKeyVYRNPFILBIPNFT-HNNXBMFYSA-N
XLogP4.08
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 47001088
(2R)-N-phenyl-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 93070295
(2R)-N-(3-chloro-4-methylphenyl)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 95079619
(2R)-N-cyclohexyl-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 93070287
N-(2,4-difluorophenyl)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 50946822
(2S)-N-(2,4-difluorophenyl)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 93070350
1-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 95051971
(2R)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 93070319
(2S)-N-(4-fluorophenyl)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 94035214
2-methyl-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 3456969
N-(4-chlorophenyl)-2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
CID 47001411
(2R)-2-(2,4-dimethoxyphenyl)-N-(4-nitrophenyl)pyrrolidine-1-carboxamide
CID 39972982

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-nitrophenyl)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-(4-nitrophenyl)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide (CID 95079719) is (2S)-N-(4-nitrophenyl)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-(4-nitrophenyl)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-(4-nitrophenyl)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide is CC(C)c1cc([C@@H]2CCCN2C(=O)Nc2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of (2S)-N-(4-nitrophenyl)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide?
The InChIKey is VYRNPFILBIPNFT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-11(2)16-10-14(19-25-16)15-4-3-9-20(15)17(22)18-12-5-7-13(8-6-12)21(23)24/h5-8,10-11,15H,3-4,9H2,1-2H3,(H,18,22)/t15-/m0/s1.
What are the key properties of (2S)-N-(4-nitrophenyl)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide?
(2S)-N-(4-nitrophenyl)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-nitrophenyl)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 95079719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).