2-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)acetamide

C18H24N2O5 — CID 7102132

IUPAC2-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)acetamide
SMILESCCCCCC[C@@H]1C[C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C18H24N2O5/c1-2-3-4-5-6-16-11-13(18(22)25-16)12-17(21)19-14-7-9-15(10-8-14)20(23)24/h7-10,13,16H,2-6,11-12H2,1H3,(H,19,21)/t13-,16+/m0/s1
InChIKeyDHFWVGQJAFQZFG-XJKSGUPXSA-N
MW348.40 g/mol
LogP3.83
Rot. Bonds9

About 2-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)acetamide

2-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 7102132) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)acetamide
PubChem CID7102132
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name2-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)acetamide
SMILESCCCCCC[C@@H]1C[C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C18H24N2O5/c1-2-3-4-5-6-16-11-13(18(22)25-16)12-17(21)19-14-7-9-15(10-8-14)20(23)24/h7-10,13,16H,2-6,11-12H2,1H3,(H,19,21)/t13-,16+/m0/s1
InChIKeyDHFWVGQJAFQZFG-XJKSGUPXSA-N
XLogP3.83
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-nitrophenyl)-2-(2-oxo-5-pentyloxolan-3-yl)acetamide
CID 3648665
3-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)propanamide
CID 7374254
N-(4-nitrophenyl)tridecanamide
CID 86103066
N-(4-nitrophenyl)hexadecanamide
CID 14087849
N-[(4-nitrophenyl)carbamothioyl]-2-[(3R,5R)-2-oxo-5-(propan-2-yloxymethyl)oxolan-3-yl]acetamide
CID 7300051
N-(4-nitrophenyl)icosa-5,8,11,14-tetraenamide
CID 53394071
N-[4-(4-nitrophenyl)sulfonylphenyl]heptanamide
CID 46707517
N-[4-[(4-nitrophenyl)methylamino]phenyl]decanamide
CID 154663728
2-cyclohexyl-N-(4-nitrophenyl)acetamide
CID 2911775
O-hexadecyl N-(4-nitrophenyl)carbamothioate
CID 57068137
5-hexyl-3-hydroxyoxolan-2-one
CID 14303265
2-[methyl-(4-methylcyclohexyl)amino]-N-(4-nitrophenyl)acetamide
CID 55381834

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)acetamide (CID 7102132) is 2-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)acetamide is CCCCCC[C@@H]1C[C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1.
What is the InChIKey of 2-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)acetamide?
The InChIKey is DHFWVGQJAFQZFG-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-2-3-4-5-6-16-11-13(18(22)25-16)12-17(21)19-14-7-9-15(10-8-14)20(23)24/h7-10,13,16H,2-6,11-12H2,1H3,(H,19,21)/t13-,16+/m0/s1.
What are the key properties of 2-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)acetamide?
2-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 348.40 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 7102132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).