[4-[(3-amino-3-methylbutanoyl)amino]cyclohexyl]methyl nitrate

C12H23N3O4 — CID 67929893

IUPAC[4-[(3-amino-3-methylbutanoyl)amino]cyclohexyl]methyl nitrate
SMILESCC(C)(N)CC(=O)NC1CCC(CO[N+](=O)[O-])CC1
InChIInChI=1S/C12H23N3O4/c1-12(2,13)7-11(16)14-10-5-3-9(4-6-10)8-19-15(17)18/h9-10H,3-8,13H2,1-2H3,(H,14,16)
InChIKeyFJIITTTUCJLFIC-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.00
Rot. Bonds6

About [4-[(3-amino-3-methylbutanoyl)amino]cyclohexyl]methyl nitrate

[4-[(3-amino-3-methylbutanoyl)amino]cyclohexyl]methyl nitrate (PubChem CID 67929893) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is [4-[(3-amino-3-methylbutanoyl)amino]cyclohexyl]methyl nitrate.

Molecular Properties

Compound Name[4-[(3-amino-3-methylbutanoyl)amino]cyclohexyl]methyl nitrate
PubChem CID67929893
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name[4-[(3-amino-3-methylbutanoyl)amino]cyclohexyl]methyl nitrate
SMILESCC(C)(N)CC(=O)NC1CCC(CO[N+](=O)[O-])CC1
InChIInChI=1S/C12H23N3O4/c1-12(2,13)7-11(16)14-10-5-3-9(4-6-10)8-19-15(17)18/h9-10H,3-8,13H2,1-2H3,(H,14,16)
InChIKeyFJIITTTUCJLFIC-UHFFFAOYSA-N
XLogP1.00
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.00
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

3-amino-N-[2-(cyclopropylamino)-2-oxoethyl]-3-methylbutanamide
CID 64684778
3-amino-3-methyl-N-(oxan-4-yl)butanamide
CID 64684396
[4-(aminomethyl)cyclohexyl]methyl nitrate
CID 22106779
N,N'-dicyclopropyl-3,3-dimethylpentanediamide
CID 59002749
3-amino-3-methyl-N-(4-phenylcyclohexyl)butanamide
CID 64683408
3-amino-N-(3-ethylcyclohexyl)-3-methylbutanamide
CID 64747634
2,2-dimethyl-4-oxo-4-[(4-propylcyclohexyl)amino]butanoic acid
CID 65300395
3-amino-3-methyl-N-[(3-methylcyclopentyl)methyl]butanamide
CID 107413266
2-(2-amino-2-methylbutoxy)-N-cyclopropylacetamide
CID 64572744
4-[[(3-amino-3-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79524780
3-amino-N-(1-ethylpiperidin-3-yl)-3-methylbutanamide
CID 64677785
tert-butyl 4-[(2-nitroacetyl)amino]piperidine-1-carboxylate
CID 108814591

Frequently Asked Questions

What is the IUPAC name of [4-[(3-amino-3-methylbutanoyl)amino]cyclohexyl]methyl nitrate?
The IUPAC name of [4-[(3-amino-3-methylbutanoyl)amino]cyclohexyl]methyl nitrate (CID 67929893) is [4-[(3-amino-3-methylbutanoyl)amino]cyclohexyl]methyl nitrate.
What is the SMILES notation for [4-[(3-amino-3-methylbutanoyl)amino]cyclohexyl]methyl nitrate?
The canonical SMILES for [4-[(3-amino-3-methylbutanoyl)amino]cyclohexyl]methyl nitrate is CC(C)(N)CC(=O)NC1CCC(CO[N+](=O)[O-])CC1.
What is the InChIKey of [4-[(3-amino-3-methylbutanoyl)amino]cyclohexyl]methyl nitrate?
The InChIKey is FJIITTTUCJLFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-12(2,13)7-11(16)14-10-5-3-9(4-6-10)8-19-15(17)18/h9-10H,3-8,13H2,1-2H3,(H,14,16).
What are the key properties of [4-[(3-amino-3-methylbutanoyl)amino]cyclohexyl]methyl nitrate?
[4-[(3-amino-3-methylbutanoyl)amino]cyclohexyl]methyl nitrate has a molecular weight of 273.33 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-amino-3-methylbutanoyl)amino]cyclohexyl]methyl nitrate is sourced from PubChem (CID 67929893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).