(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one

C13H17NO3 — CID 54758410

IUPAC(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
SMILESCOc1ccc(CN2C[C@@H]([C@@H](C)O)C2=O)cc1
InChIInChI=1S/C13H17NO3/c1-9(15)12-8-14(13(12)16)7-10-3-5-11(17-2)6-4-10/h3-6,9,12,15H,7-8H2,1-2H3/t9-,12+/m1/s1
InChIKeyNQVQQTISKKURTP-SKDRFNHKSA-N
MW235.28 g/mol
LogP1.03
Rot. Bonds4

About (3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one

(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one (PubChem CID 54758410) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
PubChem CID54758410
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
SMILESCOc1ccc(CN2C[C@@H]([C@@H](C)O)C2=O)cc1
InChIInChI=1S/C13H17NO3/c1-9(15)12-8-14(13(12)16)7-10-3-5-11(17-2)6-4-10/h3-6,9,12,15H,7-8H2,1-2H3/t9-,12+/m1/s1
InChIKeyNQVQQTISKKURTP-SKDRFNHKSA-N
XLogP1.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-2-one
CID 115009677
(4R)-4-ethenyl-1-[(4-methoxyphenyl)methyl]-3-(3-methylbuta-1,2-dienyl)imidazolidin-2-one
CID 102400551
1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 140665359
tert-butyl (2R)-2-hydroxy-2-[(2R,6S)-4-[(4-methoxyphenyl)methyl]-6-methyl-3-oxomorpholin-2-yl]acetate
CID 118496322
(2R)-2-amino-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]propanamide
CID 119328850
3-(1-cyclopropylethylamino)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 119145641
3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 136583669
(4R)-4-[(1R)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 90423794
4-(1-hydroxyethyl)-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 146157496
(3aS,6R,7S,7aR)-2-[(4-methoxyphenyl)methyl]-6,7-diphenyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 46178711
(3S)-1-[(4-methoxyphenyl)methyl]-N-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 95280870
(1S,2R,6R,7R,8R,11S)-4-[(4-methoxyphenyl)methyl]-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecan-3-one
CID 102434288

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one?
The IUPAC name of (3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one (CID 54758410) is (3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one.
What is the SMILES notation for (3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one?
The canonical SMILES for (3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one is COc1ccc(CN2C[C@@H]([C@@H](C)O)C2=O)cc1.
What is the InChIKey of (3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one?
The InChIKey is NQVQQTISKKURTP-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(15)12-8-14(13(12)16)7-10-3-5-11(17-2)6-4-10/h3-6,9,12,15H,7-8H2,1-2H3/t9-,12+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one?
(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one has a molecular weight of 235.28 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one is sourced from PubChem (CID 54758410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).