(3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

C21H24N2O2 — CID 118207585

IUPAC(3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC[C@H](N3CC(c4ccc(O)cc4)C3)C2=O)cc1
InChIInChI=1S/C21H24N2O2/c1-15-2-4-16(5-3-15)12-22-11-10-20(21(22)25)23-13-18(14-23)17-6-8-19(24)9-7-17/h2-9,18,20,24H,10-14H2,1H3/t20-/m0/s1
InChIKeyQBTBTOLRDHNEQE-FQEVSTJZSA-N
MW336.44 g/mol
LogP2.90
Rot. Bonds4

About (3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

(3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 118207585) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
PubChem CID118207585
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC[C@H](N3CC(c4ccc(O)cc4)C3)C2=O)cc1
InChIInChI=1S/C21H24N2O2/c1-15-2-4-16(5-3-15)12-22-11-10-20(21(22)25)23-13-18(14-23)17-6-8-19(24)9-7-17/h2-9,18,20,24H,10-14H2,1H3/t20-/m0/s1
InChIKeyQBTBTOLRDHNEQE-FQEVSTJZSA-N
XLogP2.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[(4R)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3R)-3-[(4S)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3S)-3-[(4R)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3S)-3-[(4S)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 158109908
ethane;1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 144885855
3-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 129031049
[4-[1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-aminoacetate
CID 144885972
1-[(4-fluorophenyl)methyl]-3-[3-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207472
(3S)-3-hydroxy-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207331
1-[(3,4-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)azetidin-1-yl]pyrrolidin-2-one
CID 118217170
(3R)-3-[(3S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 163732029
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207527
(3R)-3-[3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 118225516
(3S)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one;(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 157437183
(3R)-3-[(4R)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one;(3R)-3-[(4S)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one;(3S)-3-[(4R)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one;(3S)-3-[(4S)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 160784247

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (CID 118207585) is (3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is Cc1ccc(CN2CC[C@H](N3CC(c4ccc(O)cc4)C3)C2=O)cc1.
What is the InChIKey of (3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is QBTBTOLRDHNEQE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-15-2-4-16(5-3-15)12-22-11-10-20(21(22)25)23-13-18(14-23)17-6-8-19(24)9-7-17/h2-9,18,20,24H,10-14H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
(3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 336.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 118207585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).