methyl 1-amino-3-(2-ethylbutoxy)cyclohexane-1-carboxylate

C14H27NO3 — CID 114208559

IUPACmethyl 1-amino-3-(2-ethylbutoxy)cyclohexane-1-carboxylate
SMILESCCC(CC)COC1CCCC(N)(C(=O)OC)C1
InChIInChI=1S/C14H27NO3/c1-4-11(5-2)10-18-12-7-6-8-14(15,9-12)13(16)17-3/h11-12H,4-10,15H2,1-3H3
InChIKeyPVYIHPCQHWPMFV-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.25
Rot. Bonds6

About methyl 1-amino-3-(2-ethylbutoxy)cyclohexane-1-carboxylate

methyl 1-amino-3-(2-ethylbutoxy)cyclohexane-1-carboxylate (PubChem CID 114208559) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is methyl 1-amino-3-(2-ethylbutoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-(2-ethylbutoxy)cyclohexane-1-carboxylate
PubChem CID114208559
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Namemethyl 1-amino-3-(2-ethylbutoxy)cyclohexane-1-carboxylate
SMILESCCC(CC)COC1CCCC(N)(C(=O)OC)C1
InChIInChI=1S/C14H27NO3/c1-4-11(5-2)10-18-12-7-6-8-14(15,9-12)13(16)17-3/h11-12H,4-10,15H2,1-3H3
InChIKeyPVYIHPCQHWPMFV-UHFFFAOYSA-N
XLogP2.25
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-(2-ethylbutoxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-(2-ethylbutoxy)cyclohexane-1-carboxylate (CID 114208559) is methyl 1-amino-3-(2-ethylbutoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-(2-ethylbutoxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-(2-ethylbutoxy)cyclohexane-1-carboxylate is CCC(CC)COC1CCCC(N)(C(=O)OC)C1.
What is the InChIKey of methyl 1-amino-3-(2-ethylbutoxy)cyclohexane-1-carboxylate?
The InChIKey is PVYIHPCQHWPMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-4-11(5-2)10-18-12-7-6-8-14(15,9-12)13(16)17-3/h11-12H,4-10,15H2,1-3H3.
What are the key properties of methyl 1-amino-3-(2-ethylbutoxy)cyclohexane-1-carboxylate?
methyl 1-amino-3-(2-ethylbutoxy)cyclohexane-1-carboxylate has a molecular weight of 257.37 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-(2-ethylbutoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 114208559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).