methyl 1-amino-4-(2-methylbutan-2-yl)cyclohexane-1-carboxylate

C13H25NO2 — CID 60797220

IUPACmethyl 1-amino-4-(2-methylbutan-2-yl)cyclohexane-1-carboxylate
SMILESCCC(C)(C)C1CCC(N)(C(=O)OC)CC1
InChIInChI=1S/C13H25NO2/c1-5-12(2,3)10-6-8-13(14,9-7-10)11(15)16-4/h10H,5-9,14H2,1-4H3
InChIKeyRORIJEZWKXNLRF-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.48
Rot. Bonds3

About methyl 1-amino-4-(2-methylbutan-2-yl)cyclohexane-1-carboxylate

methyl 1-amino-4-(2-methylbutan-2-yl)cyclohexane-1-carboxylate (PubChem CID 60797220) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is methyl 1-amino-4-(2-methylbutan-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-4-(2-methylbutan-2-yl)cyclohexane-1-carboxylate
PubChem CID60797220
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namemethyl 1-amino-4-(2-methylbutan-2-yl)cyclohexane-1-carboxylate
SMILESCCC(C)(C)C1CCC(N)(C(=O)OC)CC1
InChIInChI=1S/C13H25NO2/c1-5-12(2,3)10-6-8-13(14,9-7-10)11(15)16-4/h10H,5-9,14H2,1-4H3
InChIKeyRORIJEZWKXNLRF-UHFFFAOYSA-N
XLogP2.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-4-(2-methylbutan-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-4-(2-methylbutan-2-yl)cyclohexane-1-carboxylate (CID 60797220) is methyl 1-amino-4-(2-methylbutan-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-4-(2-methylbutan-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-4-(2-methylbutan-2-yl)cyclohexane-1-carboxylate is CCC(C)(C)C1CCC(N)(C(=O)OC)CC1.
What is the InChIKey of methyl 1-amino-4-(2-methylbutan-2-yl)cyclohexane-1-carboxylate?
The InChIKey is RORIJEZWKXNLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-12(2,3)10-6-8-13(14,9-7-10)11(15)16-4/h10H,5-9,14H2,1-4H3.
What are the key properties of methyl 1-amino-4-(2-methylbutan-2-yl)cyclohexane-1-carboxylate?
methyl 1-amino-4-(2-methylbutan-2-yl)cyclohexane-1-carboxylate has a molecular weight of 227.35 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-4-(2-methylbutan-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 60797220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).