(4S)-4-[(2S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-2-yl]pyrrolidin-2-one

C16H20ClFN2O — CID 100642697

IUPAC(4S)-4-[(2S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-2-yl]pyrrolidin-2-one
SMILESO=C1C[C@H]([C@@H]2CCCCN2Cc2cc(F)ccc2Cl)CN1
InChIInChI=1S/C16H20ClFN2O/c17-14-5-4-13(18)7-12(14)10-20-6-2-1-3-15(20)11-8-16(21)19-9-11/h4-5,7,11,15H,1-3,6,8-10H2,(H,19,21)/t11-,15-/m0/s1
InChIKeyCXYPTMPAQFSUCK-NHYWBVRUSA-N
MW310.80 g/mol
LogP2.97
Rot. Bonds3

About (4S)-4-[(2S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-2-yl]pyrrolidin-2-one

(4S)-4-[(2S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-2-yl]pyrrolidin-2-one (PubChem CID 100642697) has the molecular formula C16H20ClFN2O and a molecular weight of 310.80 g/mol. Its IUPAC name is (4S)-4-[(2S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(2S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-2-yl]pyrrolidin-2-one
PubChem CID100642697
Molecular FormulaC16H20ClFN2O
Molecular Weight310.80 g/mol
Exact Mass310.12
IUPAC Name(4S)-4-[(2S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-2-yl]pyrrolidin-2-one
SMILESO=C1C[C@H]([C@@H]2CCCCN2Cc2cc(F)ccc2Cl)CN1
InChIInChI=1S/C16H20ClFN2O/c17-14-5-4-13(18)7-12(14)10-20-6-2-1-3-15(20)11-8-16(21)19-9-11/h4-5,7,11,15H,1-3,6,8-10H2,(H,19,21)/t11-,15-/m0/s1
InChIKeyCXYPTMPAQFSUCK-NHYWBVRUSA-N
XLogP2.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-[(2S)-1-[(4-chloro-2-methylphenyl)methyl]piperidin-2-yl]pyrrolidin-2-one
CID 100698244
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2-(bromomethyl)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidine
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[1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
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CID 99853102
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-2-yl]methanesulfonamide
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1-[2-[(2R)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-2-yl]ethyl]-4-methylpiperazine
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1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
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2-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-one
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(8aR,11aS)-1-[(2,4-difluorophenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201581
[1-[(2-chloro-5-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-2-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-4-[(2S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-2-yl]pyrrolidin-2-one (CID 100642697) is (4S)-4-[(2S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[(2S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[(2S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-2-yl]pyrrolidin-2-one is O=C1C[C@H]([C@@H]2CCCCN2Cc2cc(F)ccc2Cl)CN1.
What is the InChIKey of (4S)-4-[(2S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-2-yl]pyrrolidin-2-one?
The InChIKey is CXYPTMPAQFSUCK-NHYWBVRUSA-N. The full InChI is InChI=1S/C16H20ClFN2O/c17-14-5-4-13(18)7-12(14)10-20-6-2-1-3-15(20)11-8-16(21)19-9-11/h4-5,7,11,15H,1-3,6,8-10H2,(H,19,21)/t11-,15-/m0/s1.
What are the key properties of (4S)-4-[(2S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-2-yl]pyrrolidin-2-one?
(4S)-4-[(2S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-2-yl]pyrrolidin-2-one has a molecular weight of 310.80 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 100642697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).