[(2S)-butan-2-yl] (2R)-2-(2-chlorophenyl)-2-piperidin-1-ylacetate

C17H24ClNO2 — CID 97355442

IUPAC[(2S)-butan-2-yl] (2R)-2-(2-chlorophenyl)-2-piperidin-1-ylacetate
SMILESCC[C@H](C)OC(=O)[C@@H](c1ccccc1Cl)N1CCCCC1
InChIInChI=1S/C17H24ClNO2/c1-3-13(2)21-17(20)16(19-11-7-4-8-12-19)14-9-5-6-10-15(14)18/h5-6,9-10,13,16H,3-4,7-8,11-12H2,1-2H3/t13-,16+/m0/s1
InChIKeyPKAKWGOWJXXOHO-XJKSGUPXSA-N
MW309.84 g/mol
LogP4.21
Rot. Bonds5

About [(2S)-butan-2-yl] (2R)-2-(2-chlorophenyl)-2-piperidin-1-ylacetate

[(2S)-butan-2-yl] (2R)-2-(2-chlorophenyl)-2-piperidin-1-ylacetate (PubChem CID 97355442) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (2R)-2-(2-chlorophenyl)-2-piperidin-1-ylacetate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] (2R)-2-(2-chlorophenyl)-2-piperidin-1-ylacetate
PubChem CID97355442
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name[(2S)-butan-2-yl] (2R)-2-(2-chlorophenyl)-2-piperidin-1-ylacetate
SMILESCC[C@H](C)OC(=O)[C@@H](c1ccccc1Cl)N1CCCCC1
InChIInChI=1S/C17H24ClNO2/c1-3-13(2)21-17(20)16(19-11-7-4-8-12-19)14-9-5-6-10-15(14)18/h5-6,9-10,13,16H,3-4,7-8,11-12H2,1-2H3/t13-,16+/m0/s1
InChIKeyPKAKWGOWJXXOHO-XJKSGUPXSA-N
XLogP4.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-(2-bromophenyl)-2-piperidin-1-ylacetate
CID 97355525
propyl (2S)-2-(2,4-dichlorophenyl)-2-piperidin-1-ylacetate
CID 97355454
methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride
CID 23000853
propan-2-yl 2-phenyl-2-piperidin-1-ylacetate
CID 85412876
1-(azocan-1-yl)-1-(2-chlorophenyl)butan-2-amine
CID 63406052
2-(azepan-1-yl)-2-(2-chlorophenyl)ethanamine;oxalic acid
CID 45075213
methyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate
CID 55554640
methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate
CID 86984115
3-(2-chlorophenyl)-3-piperidin-1-ylpropanoic acid
CID 64527224
(2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 144607080
methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate
CID 25471955
methyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate
CID 138713974

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] (2R)-2-(2-chlorophenyl)-2-piperidin-1-ylacetate?
The IUPAC name of [(2S)-butan-2-yl] (2R)-2-(2-chlorophenyl)-2-piperidin-1-ylacetate (CID 97355442) is [(2S)-butan-2-yl] (2R)-2-(2-chlorophenyl)-2-piperidin-1-ylacetate.
What is the SMILES notation for [(2S)-butan-2-yl] (2R)-2-(2-chlorophenyl)-2-piperidin-1-ylacetate?
The canonical SMILES for [(2S)-butan-2-yl] (2R)-2-(2-chlorophenyl)-2-piperidin-1-ylacetate is CC[C@H](C)OC(=O)[C@@H](c1ccccc1Cl)N1CCCCC1.
What is the InChIKey of [(2S)-butan-2-yl] (2R)-2-(2-chlorophenyl)-2-piperidin-1-ylacetate?
The InChIKey is PKAKWGOWJXXOHO-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-3-13(2)21-17(20)16(19-11-7-4-8-12-19)14-9-5-6-10-15(14)18/h5-6,9-10,13,16H,3-4,7-8,11-12H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of [(2S)-butan-2-yl] (2R)-2-(2-chlorophenyl)-2-piperidin-1-ylacetate?
[(2S)-butan-2-yl] (2R)-2-(2-chlorophenyl)-2-piperidin-1-ylacetate has a molecular weight of 309.84 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] (2R)-2-(2-chlorophenyl)-2-piperidin-1-ylacetate is sourced from PubChem (CID 97355442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).