methyl 4-[[(3-methylcyclohexyl)methylamino]methyl]oxane-4-carboxylate

C16H29NO3 — CID 86804472

IUPACmethyl 4-[[(3-methylcyclohexyl)methylamino]methyl]oxane-4-carboxylate
SMILESCOC(=O)C1(CNCC2CCCC(C)C2)CCOCC1
InChIInChI=1S/C16H29NO3/c1-13-4-3-5-14(10-13)11-17-12-16(15(18)19-2)6-8-20-9-7-16/h13-14,17H,3-12H2,1-2H3
InChIKeyRCNXNUPKEHNQFT-UHFFFAOYSA-N
MW283.41 g/mol
LogP2.37
Rot. Bonds5

About methyl 4-[[(3-methylcyclohexyl)methylamino]methyl]oxane-4-carboxylate

methyl 4-[[(3-methylcyclohexyl)methylamino]methyl]oxane-4-carboxylate (PubChem CID 86804472) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is methyl 4-[[(3-methylcyclohexyl)methylamino]methyl]oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(3-methylcyclohexyl)methylamino]methyl]oxane-4-carboxylate
PubChem CID86804472
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Namemethyl 4-[[(3-methylcyclohexyl)methylamino]methyl]oxane-4-carboxylate
SMILESCOC(=O)C1(CNCC2CCCC(C)C2)CCOCC1
InChIInChI=1S/C16H29NO3/c1-13-4-3-5-14(10-13)11-17-12-16(15(18)19-2)6-8-20-9-7-16/h13-14,17H,3-12H2,1-2H3
InChIKeyRCNXNUPKEHNQFT-UHFFFAOYSA-N
XLogP2.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3-methylcyclohexyl)methylamino]methyl]oxane-4-carboxylate?
The IUPAC name of methyl 4-[[(3-methylcyclohexyl)methylamino]methyl]oxane-4-carboxylate (CID 86804472) is methyl 4-[[(3-methylcyclohexyl)methylamino]methyl]oxane-4-carboxylate.
What is the SMILES notation for methyl 4-[[(3-methylcyclohexyl)methylamino]methyl]oxane-4-carboxylate?
The canonical SMILES for methyl 4-[[(3-methylcyclohexyl)methylamino]methyl]oxane-4-carboxylate is COC(=O)C1(CNCC2CCCC(C)C2)CCOCC1.
What is the InChIKey of methyl 4-[[(3-methylcyclohexyl)methylamino]methyl]oxane-4-carboxylate?
The InChIKey is RCNXNUPKEHNQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-13-4-3-5-14(10-13)11-17-12-16(15(18)19-2)6-8-20-9-7-16/h13-14,17H,3-12H2,1-2H3.
What are the key properties of methyl 4-[[(3-methylcyclohexyl)methylamino]methyl]oxane-4-carboxylate?
methyl 4-[[(3-methylcyclohexyl)methylamino]methyl]oxane-4-carboxylate has a molecular weight of 283.41 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3-methylcyclohexyl)methylamino]methyl]oxane-4-carboxylate is sourced from PubChem (CID 86804472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).