methyl 2-[(4S)-4-(3-nitrophenyl)-2-oxopiperidin-1-yl]acetate

C14H16N2O5 — CID 125457386

IUPACmethyl 2-[(4S)-4-(3-nitrophenyl)-2-oxopiperidin-1-yl]acetate
SMILESCOC(=O)CN1CC[C@H](c2cccc([N+](=O)[O-])c2)CC1=O
InChIInChI=1S/C14H16N2O5/c1-21-14(18)9-15-6-5-11(8-13(15)17)10-3-2-4-12(7-10)16(19)20/h2-4,7,11H,5-6,8-9H2,1H3/t11-/m0/s1
InChIKeyNEOPBLBVNXNHQG-NSHDSACASA-N
MW292.29 g/mol
LogP1.47
Rot. Bonds4

About methyl 2-[(4S)-4-(3-nitrophenyl)-2-oxopiperidin-1-yl]acetate

methyl 2-[(4S)-4-(3-nitrophenyl)-2-oxopiperidin-1-yl]acetate (PubChem CID 125457386) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl 2-[(4S)-4-(3-nitrophenyl)-2-oxopiperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4S)-4-(3-nitrophenyl)-2-oxopiperidin-1-yl]acetate
PubChem CID125457386
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Namemethyl 2-[(4S)-4-(3-nitrophenyl)-2-oxopiperidin-1-yl]acetate
SMILESCOC(=O)CN1CC[C@H](c2cccc([N+](=O)[O-])c2)CC1=O
InChIInChI=1S/C14H16N2O5/c1-21-14(18)9-15-6-5-11(8-13(15)17)10-3-2-4-12(7-10)16(19)20/h2-4,7,11H,5-6,8-9H2,1H3/t11-/m0/s1
InChIKeyNEOPBLBVNXNHQG-NSHDSACASA-N
XLogP1.47
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.47
H-Bond Donors ≤ 50
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

(6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 1480723
3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 3758611
methyl 5-(3-nitrophenyl)-4-oxo-2,3,3a,5,6,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinoline-6-carboxylate
CID 70346325
dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate
CID 139350699
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376
methyl 6-(methoxymethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110273791
methyl (6S)-4-methyl-6-(3-nitrophenyl)-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449145
methyl (4S)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 772402
(3-nitrophenyl)cycloheptane
CID 142001294
dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 15033949
methyl 2-[3-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]phenyl]acetate
CID 68847182
methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
CID 19389141

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-4-(3-nitrophenyl)-2-oxopiperidin-1-yl]acetate?
The IUPAC name of methyl 2-[(4S)-4-(3-nitrophenyl)-2-oxopiperidin-1-yl]acetate (CID 125457386) is methyl 2-[(4S)-4-(3-nitrophenyl)-2-oxopiperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(4S)-4-(3-nitrophenyl)-2-oxopiperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(4S)-4-(3-nitrophenyl)-2-oxopiperidin-1-yl]acetate is COC(=O)CN1CC[C@H](c2cccc([N+](=O)[O-])c2)CC1=O.
What is the InChIKey of methyl 2-[(4S)-4-(3-nitrophenyl)-2-oxopiperidin-1-yl]acetate?
The InChIKey is NEOPBLBVNXNHQG-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N2O5/c1-21-14(18)9-15-6-5-11(8-13(15)17)10-3-2-4-12(7-10)16(19)20/h2-4,7,11H,5-6,8-9H2,1H3/t11-/m0/s1.
What are the key properties of methyl 2-[(4S)-4-(3-nitrophenyl)-2-oxopiperidin-1-yl]acetate?
methyl 2-[(4S)-4-(3-nitrophenyl)-2-oxopiperidin-1-yl]acetate has a molecular weight of 292.29 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-4-(3-nitrophenyl)-2-oxopiperidin-1-yl]acetate is sourced from PubChem (CID 125457386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).