oxan-4-ylmethyl 1-amino-3-methylcyclohexane-1-carboxylate

C14H25NO3 — CID 62383279

IUPACoxan-4-ylmethyl 1-amino-3-methylcyclohexane-1-carboxylate
SMILESCC1CCCC(N)(C(=O)OCC2CCOCC2)C1
InChIInChI=1S/C14H25NO3/c1-11-3-2-6-14(15,9-11)13(16)18-10-12-4-7-17-8-5-12/h11-12H,2-10,15H2,1H3
InChIKeyFKLVJOKECUKZAI-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.86
Rot. Bonds3

About oxan-4-ylmethyl 1-amino-3-methylcyclohexane-1-carboxylate

oxan-4-ylmethyl 1-amino-3-methylcyclohexane-1-carboxylate (PubChem CID 62383279) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is oxan-4-ylmethyl 1-amino-3-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-ylmethyl 1-amino-3-methylcyclohexane-1-carboxylate
PubChem CID62383279
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nameoxan-4-ylmethyl 1-amino-3-methylcyclohexane-1-carboxylate
SMILESCC1CCCC(N)(C(=O)OCC2CCOCC2)C1
InChIInChI=1S/C14H25NO3/c1-11-3-2-6-14(15,9-11)13(16)18-10-12-4-7-17-8-5-12/h11-12H,2-10,15H2,1H3
InChIKeyFKLVJOKECUKZAI-UHFFFAOYSA-N
XLogP1.86
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethyl 1-amino-3-methylcyclohexane-1-carboxylate?
The IUPAC name of oxan-4-ylmethyl 1-amino-3-methylcyclohexane-1-carboxylate (CID 62383279) is oxan-4-ylmethyl 1-amino-3-methylcyclohexane-1-carboxylate.
What is the SMILES notation for oxan-4-ylmethyl 1-amino-3-methylcyclohexane-1-carboxylate?
The canonical SMILES for oxan-4-ylmethyl 1-amino-3-methylcyclohexane-1-carboxylate is CC1CCCC(N)(C(=O)OCC2CCOCC2)C1.
What is the InChIKey of oxan-4-ylmethyl 1-amino-3-methylcyclohexane-1-carboxylate?
The InChIKey is FKLVJOKECUKZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-11-3-2-6-14(15,9-11)13(16)18-10-12-4-7-17-8-5-12/h11-12H,2-10,15H2,1H3.
What are the key properties of oxan-4-ylmethyl 1-amino-3-methylcyclohexane-1-carboxylate?
oxan-4-ylmethyl 1-amino-3-methylcyclohexane-1-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl 1-amino-3-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 62383279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).