4-methylpentyl 1-amino-3-methylcyclohexane-1-carboxylate

C14H27NO2 — CID 61294487

IUPAC4-methylpentyl 1-amino-3-methylcyclohexane-1-carboxylate
SMILESCC(C)CCCOC(=O)C1(N)CCCC(C)C1
InChIInChI=1S/C14H27NO2/c1-11(2)6-5-9-17-13(16)14(15)8-4-7-12(3)10-14/h11-12H,4-10,15H2,1-3H3
InChIKeyQPJRTSYZNBAQAJ-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.87
Rot. Bonds5

About 4-methylpentyl 1-amino-3-methylcyclohexane-1-carboxylate

4-methylpentyl 1-amino-3-methylcyclohexane-1-carboxylate (PubChem CID 61294487) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 4-methylpentyl 1-amino-3-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-methylpentyl 1-amino-3-methylcyclohexane-1-carboxylate
PubChem CID61294487
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name4-methylpentyl 1-amino-3-methylcyclohexane-1-carboxylate
SMILESCC(C)CCCOC(=O)C1(N)CCCC(C)C1
InChIInChI=1S/C14H27NO2/c1-11(2)6-5-9-17-13(16)14(15)8-4-7-12(3)10-14/h11-12H,4-10,15H2,1-3H3
InChIKeyQPJRTSYZNBAQAJ-UHFFFAOYSA-N
XLogP2.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methylpentyl 1-aminocyclobutane-1-carboxylate
CID 81160956
trans-methyl (1R,3S)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311018
trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311019
1-amino-3-methyl-N-[3-(2-methylpropoxy)propyl]cyclohexane-1-carboxamide
CID 64550257
oxan-4-ylmethyl 1-amino-3-methylcyclohexane-1-carboxylate
CID 62383279
methyl (1R)-1-amino-3-methylcycloheptane-1-carboxylate
CID 176940576
butyl 1-amino-3-methoxycyclohexane-1-carboxylate
CID 151543053
cis-(1S,3S)-1-amino-3-methylcyclohexane-1-carboxamide
CID 93311266
(5-methyl-2-propan-2-ylcyclohexyl) 1-amino-3-methylcyclohexane-1-carboxylate
CID 63542015
5-[(1-amino-3-methylcyclohexanecarbonyl)amino]-2-methylpentanoic acid
CID 112547772
1-amino-3-methyl-N-octan-4-ylcyclohexane-1-carboxamide
CID 106026003
1-amino-3-methyl-N-(4-methylsulfanylbutan-2-yl)cyclohexane-1-carboxamide
CID 115740076

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 1-amino-3-methylcyclohexane-1-carboxylate?
The IUPAC name of 4-methylpentyl 1-amino-3-methylcyclohexane-1-carboxylate (CID 61294487) is 4-methylpentyl 1-amino-3-methylcyclohexane-1-carboxylate.
What is the SMILES notation for 4-methylpentyl 1-amino-3-methylcyclohexane-1-carboxylate?
The canonical SMILES for 4-methylpentyl 1-amino-3-methylcyclohexane-1-carboxylate is CC(C)CCCOC(=O)C1(N)CCCC(C)C1.
What is the InChIKey of 4-methylpentyl 1-amino-3-methylcyclohexane-1-carboxylate?
The InChIKey is QPJRTSYZNBAQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-11(2)6-5-9-17-13(16)14(15)8-4-7-12(3)10-14/h11-12H,4-10,15H2,1-3H3.
What are the key properties of 4-methylpentyl 1-amino-3-methylcyclohexane-1-carboxylate?
4-methylpentyl 1-amino-3-methylcyclohexane-1-carboxylate has a molecular weight of 241.37 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 1-amino-3-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 61294487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).