methyl 3-(cyclohexylmethyl)-4-nitrobutanoate

C12H21NO4 — CID 15491247

IUPACmethyl 3-(cyclohexylmethyl)-4-nitrobutanoate
SMILESCOC(=O)CC(CC1CCCCC1)C[N+](=O)[O-]
InChIInChI=1S/C12H21NO4/c1-17-12(14)8-11(9-13(15)16)7-10-5-3-2-4-6-10/h10-11H,2-9H2,1H3
InChIKeyNMPQCUUKGOEGCI-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.41
Rot. Bonds6

About methyl 3-(cyclohexylmethyl)-4-nitrobutanoate

methyl 3-(cyclohexylmethyl)-4-nitrobutanoate (PubChem CID 15491247) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl 3-(cyclohexylmethyl)-4-nitrobutanoate.

Molecular Properties

Compound Namemethyl 3-(cyclohexylmethyl)-4-nitrobutanoate
PubChem CID15491247
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl 3-(cyclohexylmethyl)-4-nitrobutanoate
SMILESCOC(=O)CC(CC1CCCCC1)C[N+](=O)[O-]
InChIInChI=1S/C12H21NO4/c1-17-12(14)8-11(9-13(15)16)7-10-5-3-2-4-6-10/h10-11H,2-9H2,1H3
InChIKeyNMPQCUUKGOEGCI-UHFFFAOYSA-N
XLogP2.41
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 4-nitro-3-piperidin-4-ylbutanoate
CID 122453970
methyl 4-cyclopropyl-3-(propan-2-ylamino)butanoate
CID 140629496
methyl 3-fluoro-4-nitrobutanoate
CID 145275611
tert-butyl N-[(2S)-1-cyclohexyl-3-hydroxy-4-nitrobutan-2-yl]carbamate
CID 57286820
dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
methyl 3-(cyclopentylmethylamino)butanoate
CID 43536965
methyl 3-cycloheptyl-4-hydroxybutanoate
CID 105467921
5-cyclohexyl-4-methoxypentan-2-one;methane
CID 158323784
methyl 4-amino-3-cyclohexylbutanoate
CID 66098715
methyl 3-cyclopropyl-3-methoxypropanoate
CID 10313241
[(2S)-1-nitropropan-2-yl]cyclohexane
CID 134994410
tert-butyl N-[(1R)-1-cyclohexyl-2-nitroethyl]carbamate
CID 71474893

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclohexylmethyl)-4-nitrobutanoate?
The IUPAC name of methyl 3-(cyclohexylmethyl)-4-nitrobutanoate (CID 15491247) is methyl 3-(cyclohexylmethyl)-4-nitrobutanoate.
What is the SMILES notation for methyl 3-(cyclohexylmethyl)-4-nitrobutanoate?
The canonical SMILES for methyl 3-(cyclohexylmethyl)-4-nitrobutanoate is COC(=O)CC(CC1CCCCC1)C[N+](=O)[O-].
What is the InChIKey of methyl 3-(cyclohexylmethyl)-4-nitrobutanoate?
The InChIKey is NMPQCUUKGOEGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-17-12(14)8-11(9-13(15)16)7-10-5-3-2-4-6-10/h10-11H,2-9H2,1H3.
What are the key properties of methyl 3-(cyclohexylmethyl)-4-nitrobutanoate?
methyl 3-(cyclohexylmethyl)-4-nitrobutanoate has a molecular weight of 243.30 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclohexylmethyl)-4-nitrobutanoate is sourced from PubChem (CID 15491247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).