ethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate

C22H43NO2 — CID 91342907

IUPACethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate
SMILESCC.CC.CC.CC.COC(=O)C1CCCN(C)C1c1ccccc1
InChIInChI=1S/C14H19NO2.4C2H6/c1-15-10-6-9-12(14(16)17-2)13(15)11-7-4-3-5-8-11;4*1-2/h3-5,7-8,12-13H,6,9-10H2,1-2H3;4*1-2H3
InChIKeyMQKUDTQMIAILFL-UHFFFAOYSA-N
MW353.59 g/mol
LogP6.35
Rot. Bonds2

About ethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate

ethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate (PubChem CID 91342907) has the molecular formula C22H43NO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is ethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate
PubChem CID91342907
Molecular FormulaC22H43NO2
Molecular Weight353.59 g/mol
Exact Mass353.33
IUPAC Nameethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate
SMILESCC.CC.CC.CC.COC(=O)C1CCCN(C)C1c1ccccc1
InChIInChI=1S/C14H19NO2.4C2H6/c1-15-10-6-9-12(14(16)17-2)13(15)11-7-4-3-5-8-11;4*1-2/h3-5,7-8,12-13H,6,9-10H2,1-2H3;4*1-2H3
InChIKeyMQKUDTQMIAILFL-UHFFFAOYSA-N
XLogP6.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3S)-1-methyl-2-phenylpiperidine-3-carboxylate
CID 150173428
(2S,3R)-1-methyl-2-phenylpiperidine-3-carboxylic acid
CID 67820250
1-methyl-2-phenylpyrrolidine-3-carboxylic acid
CID 71778186
1-methyl-2-phenylpyrrolidine-3-carboxylic acid;hydrochloride
CID 122360453
methyl (2S,3R)-1-(2-chloroacetyl)-2-phenylpyrrolidine-3-carboxylate
CID 154856703
(2S,3S)-1,3-dimethyl-2-phenylpiperidine
CID 97355849
methyl (4S)-1-methyl-3-phenylpiperidine-4-carboxylate
CID 163219557
1-(2-methoxyethyl)-N-[(1-methyl-2-phenylpiperidin-3-yl)methyl]cyclobutane-1-carboxamide
CID 75380688
dimethyl (2R,4R,5R)-1-hydroxy-5-phenylpyrrolidine-2,4-dicarboxylate
CID 102334992
methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
CID 101194105
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate?
The IUPAC name of ethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate (CID 91342907) is ethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate.
What is the SMILES notation for ethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate?
The canonical SMILES for ethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate is CC.CC.CC.CC.COC(=O)C1CCCN(C)C1c1ccccc1.
What is the InChIKey of ethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate?
The InChIKey is MQKUDTQMIAILFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.4C2H6/c1-15-10-6-9-12(14(16)17-2)13(15)11-7-4-3-5-8-11;4*1-2/h3-5,7-8,12-13H,6,9-10H2,1-2H3;4*1-2H3.
What are the key properties of ethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate?
ethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate has a molecular weight of 353.59 g/mol, XLogP of 6.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate is sourced from PubChem (CID 91342907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).