ethyl 1-[(1S,3R)-3-methylcyclohexyl]piperidine-4-carboxylate

C15H27NO2 — CID 784078

IUPACethyl 1-[(1S,3R)-3-methylcyclohexyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H]2CCC[C@@H](C)C2)CC1
InChIInChI=1S/C15H27NO2/c1-3-18-15(17)13-7-9-16(10-8-13)14-6-4-5-12(2)11-14/h12-14H,3-11H2,1-2H3/t12-,14+/m1/s1
InChIKeyVKDBEGHCCOXYLD-OCCSQVGLSA-N
MW253.39 g/mol
LogP2.84
Rot. Bonds3

About ethyl 1-[(1S,3R)-3-methylcyclohexyl]piperidine-4-carboxylate

ethyl 1-[(1S,3R)-3-methylcyclohexyl]piperidine-4-carboxylate (PubChem CID 784078) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is ethyl 1-[(1S,3R)-3-methylcyclohexyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1S,3R)-3-methylcyclohexyl]piperidine-4-carboxylate
PubChem CID784078
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Nameethyl 1-[(1S,3R)-3-methylcyclohexyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H]2CCC[C@@H](C)C2)CC1
InChIInChI=1S/C15H27NO2/c1-3-18-15(17)13-7-9-16(10-8-13)14-6-4-5-12(2)11-14/h12-14H,3-11H2,1-2H3/t12-,14+/m1/s1
InChIKeyVKDBEGHCCOXYLD-OCCSQVGLSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1S,3R)-3-methylcyclohexyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1S,3R)-3-methylcyclohexyl]piperidine-4-carboxylate (CID 784078) is ethyl 1-[(1S,3R)-3-methylcyclohexyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1S,3R)-3-methylcyclohexyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1S,3R)-3-methylcyclohexyl]piperidine-4-carboxylate is CCOC(=O)C1CCN([C@H]2CCC[C@@H](C)C2)CC1.
What is the InChIKey of ethyl 1-[(1S,3R)-3-methylcyclohexyl]piperidine-4-carboxylate?
The InChIKey is VKDBEGHCCOXYLD-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H27NO2/c1-3-18-15(17)13-7-9-16(10-8-13)14-6-4-5-12(2)11-14/h12-14H,3-11H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of ethyl 1-[(1S,3R)-3-methylcyclohexyl]piperidine-4-carboxylate?
ethyl 1-[(1S,3R)-3-methylcyclohexyl]piperidine-4-carboxylate has a molecular weight of 253.39 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1S,3R)-3-methylcyclohexyl]piperidine-4-carboxylate is sourced from PubChem (CID 784078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).