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

C19H26N2O5 — CID 7374254

IUPAC3-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)propanamide
SMILESCCCCCC[C@H]1C[C@H](CCC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C19H26N2O5/c1-2-3-4-5-6-17-13-14(19(23)26-17)7-12-18(22)20-15-8-10-16(11-9-15)21(24)25/h8-11,14,17H,2-7,12-13H2,1H3,(H,20,22)/t14-,17-/m0/s1
InChIKeyGNYOSEKMPAJYLZ-YOEHRIQHSA-N
MW362.43 g/mol
LogP4.22
Rot. Bonds10

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

3-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)propanamide (PubChem CID 7374254) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)propanamide
PubChem CID7374254
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name3-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)propanamide
SMILESCCCCCC[C@H]1C[C@H](CCC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C19H26N2O5/c1-2-3-4-5-6-17-13-14(19(23)26-17)7-12-18(22)20-15-8-10-16(11-9-15)21(24)25/h8-11,14,17H,2-7,12-13H2,1H3,(H,20,22)/t14-,17-/m0/s1
InChIKeyGNYOSEKMPAJYLZ-YOEHRIQHSA-N
XLogP4.22
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.22
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

2-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)acetamide
CID 7102132
N-(4-nitrophenyl)-2-(2-oxo-5-pentyloxolan-3-yl)acetamide
CID 3648665
N-(4-nitrophenyl)hexadecanamide
CID 14087849
N-(4-nitrophenyl)tridecanamide
CID 86103066
N-[4-[(4-nitrophenyl)methylamino]phenyl]decanamide
CID 154663728
N-[4-(4-nitrophenyl)sulfonylphenyl]heptanamide
CID 46707517
N-(4-nitrophenyl)icosa-5,8,11,14-tetraenamide
CID 53394071
N-[(4-nitrophenyl)carbamothioyl]-2-[(3R,5R)-2-oxo-5-(propan-2-yloxymethyl)oxolan-3-yl]acetamide
CID 7300051
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
4-chloro-N-(4-nitrophenyl)butanamide
CID 4586248
O-hexadecyl N-(4-nitrophenyl)carbamothioate
CID 57068137
N-(2-methoxy-4-nitrophenyl)octadecanamide
CID 108745127

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)propanamide?
The IUPAC name of 3-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)propanamide (CID 7374254) is 3-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for 3-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)propanamide?
The canonical SMILES for 3-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)propanamide is CCCCCC[C@H]1C[C@H](CCC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1.
What is the InChIKey of 3-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)propanamide?
The InChIKey is GNYOSEKMPAJYLZ-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-2-3-4-5-6-17-13-14(19(23)26-17)7-12-18(22)20-15-8-10-16(11-9-15)21(24)25/h8-11,14,17H,2-7,12-13H2,1H3,(H,20,22)/t14-,17-/m0/s1.
What are the key properties of 3-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)propanamide?
3-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)propanamide has a molecular weight of 362.43 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 7374254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).