methyl (3S,4S)-1-methyl-4-(4-phenylphenyl)piperidine-3-carboxylate

C20H23NO2 — CID 10710016

IUPACmethyl (3S,4S)-1-methyl-4-(4-phenylphenyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H23NO2/c1-21-13-12-18(19(14-21)20(22)23-2)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,18-19H,12-14H2,1-2H3/t18-,19-/m1/s1
InChIKeyHJCJROZGITWYJY-RTBURBONSA-N
MW309.41 g/mol
LogP3.56
Rot. Bonds3

About methyl (3S,4S)-1-methyl-4-(4-phenylphenyl)piperidine-3-carboxylate

methyl (3S,4S)-1-methyl-4-(4-phenylphenyl)piperidine-3-carboxylate (PubChem CID 10710016) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl (3S,4S)-1-methyl-4-(4-phenylphenyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-methyl-4-(4-phenylphenyl)piperidine-3-carboxylate
PubChem CID10710016
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Namemethyl (3S,4S)-1-methyl-4-(4-phenylphenyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H23NO2/c1-21-13-12-18(19(14-21)20(22)23-2)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,18-19H,12-14H2,1-2H3/t18-,19-/m1/s1
InChIKeyHJCJROZGITWYJY-RTBURBONSA-N
XLogP3.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-methyl-4-(4-phenylphenyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-1-methyl-4-(4-phenylphenyl)piperidine-3-carboxylate (CID 10710016) is methyl (3S,4S)-1-methyl-4-(4-phenylphenyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-methyl-4-(4-phenylphenyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-methyl-4-(4-phenylphenyl)piperidine-3-carboxylate is COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl (3S,4S)-1-methyl-4-(4-phenylphenyl)piperidine-3-carboxylate?
The InChIKey is HJCJROZGITWYJY-RTBURBONSA-N. The full InChI is InChI=1S/C20H23NO2/c1-21-13-12-18(19(14-21)20(22)23-2)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,18-19H,12-14H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of methyl (3S,4S)-1-methyl-4-(4-phenylphenyl)piperidine-3-carboxylate?
methyl (3S,4S)-1-methyl-4-(4-phenylphenyl)piperidine-3-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-methyl-4-(4-phenylphenyl)piperidine-3-carboxylate is sourced from PubChem (CID 10710016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).