ethyl (1S,2S)-1-phenyl-2-piperidin-1-ylcyclohex-3-ene-1-carboxylate

C20H27NO2 — CID 134980834

IUPACethyl (1S,2S)-1-phenyl-2-piperidin-1-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)CCC=C[C@@H]1N1CCCCC1
InChIInChI=1S/C20H27NO2/c1-2-23-19(22)20(17-11-5-3-6-12-17)14-8-7-13-18(20)21-15-9-4-10-16-21/h3,5-7,11-13,18H,2,4,8-10,14-16H2,1H3/t18-,20-/m0/s1
InChIKeySGZXCKMODRCATB-ICSRJNTNSA-N
MW313.44 g/mol
LogP3.69
Rot. Bonds4

About ethyl (1S,2S)-1-phenyl-2-piperidin-1-ylcyclohex-3-ene-1-carboxylate

ethyl (1S,2S)-1-phenyl-2-piperidin-1-ylcyclohex-3-ene-1-carboxylate (PubChem CID 134980834) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is ethyl (1S,2S)-1-phenyl-2-piperidin-1-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S)-1-phenyl-2-piperidin-1-ylcyclohex-3-ene-1-carboxylate
PubChem CID134980834
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Nameethyl (1S,2S)-1-phenyl-2-piperidin-1-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)CCC=C[C@@H]1N1CCCCC1
InChIInChI=1S/C20H27NO2/c1-2-23-19(22)20(17-11-5-3-6-12-17)14-8-7-13-18(20)21-15-9-4-10-16-21/h3,5-7,11-13,18H,2,4,8-10,14-16H2,1H3/t18-,20-/m0/s1
InChIKeySGZXCKMODRCATB-ICSRJNTNSA-N
XLogP3.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Meperidine
CID 4058
Methylphenidate
CID 4158
Focalin
CID 154100
Meperidine Hydrochloride
CID 5750
Methylphenidate Hydrochloride
CID 9280
Piperidolate
CID 4839
Dexmethylphenidate
CID 154101
Tilidine
CID 30131
Normeperidine
CID 32414
2-(4-Morpholinyl)ethyl 1-phenylcyclohexanecarboxylate
CID 126402
D-104 (FDA NDC: 58264-0110)
CID 3014059
4-((2,2-Diphenylacetyl)oxy)-1,1-dimethylpiperidinium
CID 1734

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S)-1-phenyl-2-piperidin-1-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,2S)-1-phenyl-2-piperidin-1-ylcyclohex-3-ene-1-carboxylate (CID 134980834) is ethyl (1S,2S)-1-phenyl-2-piperidin-1-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S)-1-phenyl-2-piperidin-1-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,2S)-1-phenyl-2-piperidin-1-ylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@]1(c2ccccc2)CCC=C[C@@H]1N1CCCCC1.
What is the InChIKey of ethyl (1S,2S)-1-phenyl-2-piperidin-1-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is SGZXCKMODRCATB-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H27NO2/c1-2-23-19(22)20(17-11-5-3-6-12-17)14-8-7-13-18(20)21-15-9-4-10-16-21/h3,5-7,11-13,18H,2,4,8-10,14-16H2,1H3/t18-,20-/m0/s1.
What are the key properties of ethyl (1S,2S)-1-phenyl-2-piperidin-1-ylcyclohex-3-ene-1-carboxylate?
ethyl (1S,2S)-1-phenyl-2-piperidin-1-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S)-1-phenyl-2-piperidin-1-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134980834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).