(4S)-N-(4-methyl-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

C17H20N2O5 — CID 7290800

IUPAC(4S)-N-(4-methyl-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CC(=O)OC23CCCCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O5/c1-11-5-6-13(14(9-11)19(22)23)18-16(21)12-10-15(20)24-17(12)7-3-2-4-8-17/h5-6,9,12H,2-4,7-8,10H2,1H3,(H,18,21)/t12-/m1/s1
InChIKeyOCGMCJACSMMEQE-GFCCVEGCSA-N
MW332.36 g/mol
LogP3.11
Rot. Bonds3

About (4S)-N-(4-methyl-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

(4S)-N-(4-methyl-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide (PubChem CID 7290800) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is (4S)-N-(4-methyl-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(4-methyl-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
PubChem CID7290800
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name(4S)-N-(4-methyl-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CC(=O)OC23CCCCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O5/c1-11-5-6-13(14(9-11)19(22)23)18-16(21)12-10-15(20)24-17(12)7-3-2-4-8-17/h5-6,9,12H,2-4,7-8,10H2,1H3,(H,18,21)/t12-/m1/s1
InChIKeyOCGMCJACSMMEQE-GFCCVEGCSA-N
XLogP3.11
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.11
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'}

Analyze (4S)-N-(4-methyl-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-N-(4-chloro-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 7381271
N-(2-methyl-4-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 2921214
(4R)-N-(2-methoxy-4-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 7381302
1-cyano-N-(4-methyl-2-nitrophenyl)cyclopropane-1-carboxamide
CID 107857068
1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436204
(2S)-N-(4-methyl-2-nitrophenyl)piperidine-2-carboxamide
CID 104913031
4-amino-N-(4-methyl-2-nitrophenyl)oxolane-3-carboxamide
CID 66239839
2-[1-(4-methyl-2-nitroanilino)cyclohexyl]acetic acid
CID 64700603
cyclopentyl N-(4-methyl-2-nitrophenyl)carbamate
CID 4548221
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
2-(1-aminocyclobutyl)-N-(4-methyl-2-nitrophenyl)acetamide
CID 79851993
1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide
CID 107857076

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4-methyl-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide?
The IUPAC name of (4S)-N-(4-methyl-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide (CID 7290800) is (4S)-N-(4-methyl-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide.
What is the SMILES notation for (4S)-N-(4-methyl-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide?
The canonical SMILES for (4S)-N-(4-methyl-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide is Cc1ccc(NC(=O)[C@H]2CC(=O)OC23CCCCC3)c([N+](=O)[O-])c1.
What is the InChIKey of (4S)-N-(4-methyl-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide?
The InChIKey is OCGMCJACSMMEQE-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-11-5-6-13(14(9-11)19(22)23)18-16(21)12-10-15(20)24-17(12)7-3-2-4-8-17/h5-6,9,12H,2-4,7-8,10H2,1H3,(H,18,21)/t12-/m1/s1.
What are the key properties of (4S)-N-(4-methyl-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide?
(4S)-N-(4-methyl-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide has a molecular weight of 332.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4-methyl-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide is sourced from PubChem (CID 7290800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).