methyl (3S,4S)-4-(4-ethenylphenyl)-1-methylpiperidine-3-carboxylate

C16H21NO2 — CID 10377864

IUPACmethyl (3S,4S)-4-(4-ethenylphenyl)-1-methylpiperidine-3-carboxylate
SMILESC=Cc1ccc([C@H]2CCN(C)C[C@H]2C(=O)OC)cc1
InChIInChI=1S/C16H21NO2/c1-4-12-5-7-13(8-6-12)14-9-10-17(2)11-15(14)16(18)19-3/h4-8,14-15H,1,9-11H2,2-3H3/t14-,15-/m1/s1
InChIKeyYMHAJNFBGPQDLD-HUUCEWRRSA-N
MW259.35 g/mol
LogP2.54
Rot. Bonds3

About methyl (3S,4S)-4-(4-ethenylphenyl)-1-methylpiperidine-3-carboxylate

methyl (3S,4S)-4-(4-ethenylphenyl)-1-methylpiperidine-3-carboxylate (PubChem CID 10377864) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl (3S,4S)-4-(4-ethenylphenyl)-1-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-(4-ethenylphenyl)-1-methylpiperidine-3-carboxylate
PubChem CID10377864
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namemethyl (3S,4S)-4-(4-ethenylphenyl)-1-methylpiperidine-3-carboxylate
SMILESC=Cc1ccc([C@H]2CCN(C)C[C@H]2C(=O)OC)cc1
InChIInChI=1S/C16H21NO2/c1-4-12-5-7-13(8-6-12)14-9-10-17(2)11-15(14)16(18)19-3/h4-8,14-15H,1,9-11H2,2-3H3/t14-,15-/m1/s1
InChIKeyYMHAJNFBGPQDLD-HUUCEWRRSA-N
XLogP2.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-(4-ethenylphenyl)-1-methylpiperidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-4-(4-ethenylphenyl)-1-methylpiperidine-3-carboxylate (CID 10377864) is methyl (3S,4S)-4-(4-ethenylphenyl)-1-methylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-4-(4-ethenylphenyl)-1-methylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-4-(4-ethenylphenyl)-1-methylpiperidine-3-carboxylate is C=Cc1ccc([C@H]2CCN(C)C[C@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (3S,4S)-4-(4-ethenylphenyl)-1-methylpiperidine-3-carboxylate?
The InChIKey is YMHAJNFBGPQDLD-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-12-5-7-13(8-6-12)14-9-10-17(2)11-15(14)16(18)19-3/h4-8,14-15H,1,9-11H2,2-3H3/t14-,15-/m1/s1.
What are the key properties of methyl (3S,4S)-4-(4-ethenylphenyl)-1-methylpiperidine-3-carboxylate?
methyl (3S,4S)-4-(4-ethenylphenyl)-1-methylpiperidine-3-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-(4-ethenylphenyl)-1-methylpiperidine-3-carboxylate is sourced from PubChem (CID 10377864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).