methyl 1-aminocyclohexane-1-carboxylate

C8H15NO2 — CID 4048819

IUPACmethyl 1-aminocyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCCC1
InChIInChI=1S/C8H15NO2/c1-11-7(10)8(9)5-3-2-4-6-8/h2-6,9H2,1H3
InChIKeyKRDTUMQGDPZWMF-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.82
Rot. Bonds1

About methyl 1-aminocyclohexane-1-carboxylate

methyl 1-aminocyclohexane-1-carboxylate (PubChem CID 4048819) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is methyl 1-aminocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-aminocyclohexane-1-carboxylate
PubChem CID4048819
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namemethyl 1-aminocyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCCC1
InChIInChI=1S/C8H15NO2/c1-11-7(10)8(9)5-3-2-4-6-8/h2-6,9H2,1H3
InChIKeyKRDTUMQGDPZWMF-UHFFFAOYSA-N
XLogP0.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-aminocyclohexane-1-carboxylate?
The IUPAC name of methyl 1-aminocyclohexane-1-carboxylate (CID 4048819) is methyl 1-aminocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-aminocyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-aminocyclohexane-1-carboxylate is COC(=O)C1(N)CCCCC1.
What is the InChIKey of methyl 1-aminocyclohexane-1-carboxylate?
The InChIKey is KRDTUMQGDPZWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-11-7(10)8(9)5-3-2-4-6-8/h2-6,9H2,1H3.
What are the key properties of methyl 1-aminocyclohexane-1-carboxylate?
methyl 1-aminocyclohexane-1-carboxylate has a molecular weight of 157.21 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-aminocyclohexane-1-carboxylate is sourced from PubChem (CID 4048819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).