[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone

C17H23ClN2O2 — CID 119321794

IUPAC[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CCCN1)N1CCC(C(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN2O2/c18-14-5-3-12(4-6-14)16(21)13-7-10-20(11-8-13)17(22)15-2-1-9-19-15/h3-6,13,15-16,19,21H,1-2,7-11H2/t15-,16?/m0/s1
InChIKeyTVNAVLXHANRWLI-VYRBHSGPSA-N
MW322.84 g/mol
LogP2.36
Rot. Bonds3

About [4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone

[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone (PubChem CID 119321794) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
PubChem CID119321794
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CCCN1)N1CCC(C(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN2O2/c18-14-5-3-12(4-6-14)16(21)13-7-10-20(11-8-13)17(22)15-2-1-9-19-15/h3-6,13,15-16,19,21H,1-2,7-11H2/t15-,16?/m0/s1
InChIKeyTVNAVLXHANRWLI-VYRBHSGPSA-N
XLogP2.36
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 125151598
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-piperidin-2-ylmethanone
CID 110909519
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 111112276
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(thiolan-2-yl)methanone
CID 111477424
[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 129412705
[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-[(4S)-1,3-thiazolidin-4-yl]methanone
CID 124594783
[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-[(4R)-1,3-thiazolidin-4-yl]methanone
CID 124594780
(4-propan-2-ylpiperidin-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride
CID 119336352
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-cyclopentylethanone
CID 111112309
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone
CID 111112247
(2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-one
CID 119321782
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 111434266

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
The IUPAC name of [4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone (CID 119321794) is [4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone is O=C([C@@H]1CCCN1)N1CCC(C(O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
The InChIKey is TVNAVLXHANRWLI-VYRBHSGPSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c18-14-5-3-12(4-6-14)16(21)13-7-10-20(11-8-13)17(22)15-2-1-9-19-15/h3-6,13,15-16,19,21H,1-2,7-11H2/t15-,16?/m0/s1.
What are the key properties of [4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone has a molecular weight of 322.84 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 119321794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).