2-[(2S,3R)-2,3-bis(hydroxymethyl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide

C16H23ClN2O3 — CID 138029793

IUPAC2-[(2S,3R)-2,3-bis(hydroxymethyl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide
SMILESO=C(CN1CCC[C@@H](CO)[C@H]1CO)NCc1cccc(Cl)c1
InChIInChI=1S/C16H23ClN2O3/c17-14-5-1-3-12(7-14)8-18-16(22)9-19-6-2-4-13(10-20)15(19)11-21/h1,3,5,7,13,15,20-21H,2,4,6,8-11H2,(H,18,22)/t13-,15+/m0/s1
InChIKeyXFVINJMSMROJGQ-DZGCQCFKSA-N
MW326.82 g/mol
LogP1.02
Rot. Bonds6

About 2-[(2S,3R)-2,3-bis(hydroxymethyl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide

2-[(2S,3R)-2,3-bis(hydroxymethyl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide (PubChem CID 138029793) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 2-[(2S,3R)-2,3-bis(hydroxymethyl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S,3R)-2,3-bis(hydroxymethyl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide
PubChem CID138029793
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name2-[(2S,3R)-2,3-bis(hydroxymethyl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide
SMILESO=C(CN1CCC[C@@H](CO)[C@H]1CO)NCc1cccc(Cl)c1
InChIInChI=1S/C16H23ClN2O3/c17-14-5-1-3-12(7-14)8-18-16(22)9-19-6-2-4-13(10-20)15(19)11-21/h1,3,5,7,13,15,20-21H,2,4,6,8-11H2,(H,18,22)/t13-,15+/m0/s1
InChIKeyXFVINJMSMROJGQ-DZGCQCFKSA-N
XLogP1.02
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidine-2-carboxylic acid
CID 86789165
N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide
CID 8975591
N-[2-(3-chlorophenyl)ethyl]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62734415
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(3-chlorophenyl)methyl]acetamide
CID 11940864
N-[2-(3-chlorophenyl)ethyl]-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]acetamide
CID 102787766
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-propoxyphenyl)methyl]acetamide
CID 72687729
(2S)-1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 71914135
N-[(3-chlorophenyl)methyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 8900692
2-[2-(hydroxymethyl)piperidin-1-yl]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide
CID 110898937
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-benzylacetamide
CID 11930936
(2R)-1-[2-(benzylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 75482539
N-[(3-chlorophenyl)methyl]-3-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propanamide
CID 91833492

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2,3-bis(hydroxymethyl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[(2S,3R)-2,3-bis(hydroxymethyl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide (CID 138029793) is 2-[(2S,3R)-2,3-bis(hydroxymethyl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2S,3R)-2,3-bis(hydroxymethyl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(2S,3R)-2,3-bis(hydroxymethyl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide is O=C(CN1CCC[C@@H](CO)[C@H]1CO)NCc1cccc(Cl)c1.
What is the InChIKey of 2-[(2S,3R)-2,3-bis(hydroxymethyl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide?
The InChIKey is XFVINJMSMROJGQ-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c17-14-5-1-3-12(7-14)8-18-16(22)9-19-6-2-4-13(10-20)15(19)11-21/h1,3,5,7,13,15,20-21H,2,4,6,8-11H2,(H,18,22)/t13-,15+/m0/s1.
What are the key properties of 2-[(2S,3R)-2,3-bis(hydroxymethyl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide?
2-[(2S,3R)-2,3-bis(hydroxymethyl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide has a molecular weight of 326.82 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-2,3-bis(hydroxymethyl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 138029793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).