ethyl N-[4-methyl-1-[(2-nitrobenzoyl)amino]pentan-2-yl]carbamate

C16H23N3O5 — CID 46432668

IUPACethyl N-[4-methyl-1-[(2-nitrobenzoyl)amino]pentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)c1ccccc1[N+](=O)[O-])CC(C)C
InChIInChI=1S/C16H23N3O5/c1-4-24-16(21)18-12(9-11(2)3)10-17-15(20)13-7-5-6-8-14(13)19(22)23/h5-8,11-12H,4,9-10H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyZJGXHMHZJJCMCD-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.49
Rot. Bonds8

About ethyl N-[4-methyl-1-[(2-nitrobenzoyl)amino]pentan-2-yl]carbamate

ethyl N-[4-methyl-1-[(2-nitrobenzoyl)amino]pentan-2-yl]carbamate (PubChem CID 46432668) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl N-[4-methyl-1-[(2-nitrobenzoyl)amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-methyl-1-[(2-nitrobenzoyl)amino]pentan-2-yl]carbamate
PubChem CID46432668
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Nameethyl N-[4-methyl-1-[(2-nitrobenzoyl)amino]pentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)c1ccccc1[N+](=O)[O-])CC(C)C
InChIInChI=1S/C16H23N3O5/c1-4-24-16(21)18-12(9-11(2)3)10-17-15(20)13-7-5-6-8-14(13)19(22)23/h5-8,11-12H,4,9-10H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyZJGXHMHZJJCMCD-UHFFFAOYSA-N
XLogP2.49
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
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

ethyl N-[(2S)-1-[(2-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 38929483
ethyl N-[1-[(2-bromobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 42959669
ethyl N-[(2S)-1-[(2-methoxybenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 38929569
ethyl N-(2-nitrobenzoyl)carbamate
CID 154155950
ethyl N-[(2S)-1-[(4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 38929597
ethyl N-[4-methyl-1-[[2-[(2-phenylacetyl)amino]acetyl]amino]pentan-2-yl]carbamate
CID 55654735
ethyl N-[1-[(2-chloro-4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 42959646
ethyl N-[4-methyl-1-[[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]pentan-2-yl]carbamate
CID 46483038
3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 81063337
N-(2-amino-3-hydroxybutyl)-2-nitrobenzamide
CID 64540819
ethyl N-[4-methyl-1-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]pentan-2-yl]carbamate
CID 55654849
ethyl N-[1-[(3-chloro-1H-indole-2-carbonyl)amino]-4-methylpentan-2-yl]carbamate
CID 55934184

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-methyl-1-[(2-nitrobenzoyl)amino]pentan-2-yl]carbamate?
The IUPAC name of ethyl N-[4-methyl-1-[(2-nitrobenzoyl)amino]pentan-2-yl]carbamate (CID 46432668) is ethyl N-[4-methyl-1-[(2-nitrobenzoyl)amino]pentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-methyl-1-[(2-nitrobenzoyl)amino]pentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-methyl-1-[(2-nitrobenzoyl)amino]pentan-2-yl]carbamate is CCOC(=O)NC(CNC(=O)c1ccccc1[N+](=O)[O-])CC(C)C.
What is the InChIKey of ethyl N-[4-methyl-1-[(2-nitrobenzoyl)amino]pentan-2-yl]carbamate?
The InChIKey is ZJGXHMHZJJCMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-4-24-16(21)18-12(9-11(2)3)10-17-15(20)13-7-5-6-8-14(13)19(22)23/h5-8,11-12H,4,9-10H2,1-3H3,(H,17,20)(H,18,21).
What are the key properties of ethyl N-[4-methyl-1-[(2-nitrobenzoyl)amino]pentan-2-yl]carbamate?
ethyl N-[4-methyl-1-[(2-nitrobenzoyl)amino]pentan-2-yl]carbamate has a molecular weight of 337.38 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-methyl-1-[(2-nitrobenzoyl)amino]pentan-2-yl]carbamate is sourced from PubChem (CID 46432668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).