(2S,3R,6R)-3-(2-chloroethyl)-2,6-diphenylpiperidin-4-one

C19H20ClNO — CID 139088514

IUPAC(2S,3R,6R)-3-(2-chloroethyl)-2,6-diphenylpiperidin-4-one
SMILESO=C1C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H]1CCCl
InChIInChI=1S/C19H20ClNO/c20-12-11-16-18(22)13-17(14-7-3-1-4-8-14)21-19(16)15-9-5-2-6-10-15/h1-10,16-17,19,21H,11-13H2/t16-,17+,19+/m0/s1
InChIKeyZPSQKFKTGHZJMH-YQVWRLOYSA-N
MW313.83 g/mol
LogP4.28
Rot. Bonds4

About (2S,3R,6R)-3-(2-chloroethyl)-2,6-diphenylpiperidin-4-one

(2S,3R,6R)-3-(2-chloroethyl)-2,6-diphenylpiperidin-4-one (PubChem CID 139088514) has the molecular formula C19H20ClNO and a molecular weight of 313.83 g/mol. Its IUPAC name is (2S,3R,6R)-3-(2-chloroethyl)-2,6-diphenylpiperidin-4-one.

Molecular Properties

Compound Name(2S,3R,6R)-3-(2-chloroethyl)-2,6-diphenylpiperidin-4-one
PubChem CID139088514
Molecular FormulaC19H20ClNO
Molecular Weight313.83 g/mol
Exact Mass313.12
IUPAC Name(2S,3R,6R)-3-(2-chloroethyl)-2,6-diphenylpiperidin-4-one
SMILESO=C1C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H]1CCCl
InChIInChI=1S/C19H20ClNO/c20-12-11-16-18(22)13-17(14-7-3-1-4-8-14)21-19(16)15-9-5-2-6-10-15/h1-10,16-17,19,21H,11-13H2/t16-,17+,19+/m0/s1
InChIKeyZPSQKFKTGHZJMH-YQVWRLOYSA-N
XLogP4.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-2,6-diphenylpiperidin-4-one
CID 13185090
ethyl 2-[(2S,3S,6S)-4-oxo-2,6-diphenylpiperidin-3-yl]acetate
CID 92961114
2,6-diphenyl-3-propan-2-ylpiperidin-4-one;hydrochloride
CID 71325990
(2R,3R,6S)-2,6-bis(4-methoxyphenyl)-3-propylpiperidin-4-one
CID 7104544
N-(3-benzyl-2,6-diphenylpiperidin-4-ylidene)hydroxylamine
CID 3089029
N-[(2R,3S,6S)-3-benzyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine
CID 7073015
(NE)-N-[(2R,3R,6S)-3-ethyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine
CID 7664206
(2S,3R,6R)-2,6-bis(2-chlorophenyl)-3-phenylpiperidin-4-one
CID 56669929
(2R,6R)-2-benzyl-6-phenylpiperidin-4-one
CID 24750699
2,7-diphenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-1,6-naphthyridin-4-one
CID 118630174
(2S,3R,6S)-3-methyl-2,6-bis(4-methylphenyl)piperidin-4-one
CID 100836349
(2S,7S)-2,7-diphenyl-1,4-diazepan-5-one
CID 71351344

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R)-3-(2-chloroethyl)-2,6-diphenylpiperidin-4-one?
The IUPAC name of (2S,3R,6R)-3-(2-chloroethyl)-2,6-diphenylpiperidin-4-one (CID 139088514) is (2S,3R,6R)-3-(2-chloroethyl)-2,6-diphenylpiperidin-4-one.
What is the SMILES notation for (2S,3R,6R)-3-(2-chloroethyl)-2,6-diphenylpiperidin-4-one?
The canonical SMILES for (2S,3R,6R)-3-(2-chloroethyl)-2,6-diphenylpiperidin-4-one is O=C1C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H]1CCCl.
What is the InChIKey of (2S,3R,6R)-3-(2-chloroethyl)-2,6-diphenylpiperidin-4-one?
The InChIKey is ZPSQKFKTGHZJMH-YQVWRLOYSA-N. The full InChI is InChI=1S/C19H20ClNO/c20-12-11-16-18(22)13-17(14-7-3-1-4-8-14)21-19(16)15-9-5-2-6-10-15/h1-10,16-17,19,21H,11-13H2/t16-,17+,19+/m0/s1.
What are the key properties of (2S,3R,6R)-3-(2-chloroethyl)-2,6-diphenylpiperidin-4-one?
(2S,3R,6R)-3-(2-chloroethyl)-2,6-diphenylpiperidin-4-one has a molecular weight of 313.83 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6R)-3-(2-chloroethyl)-2,6-diphenylpiperidin-4-one is sourced from PubChem (CID 139088514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).