(3S,4R)-1-benzyl-4-[(1R)-1-hydroxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one

C22H27NO3 — CID 57075997

IUPAC(3S,4R)-1-benzyl-4-[(1R)-1-hydroxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one
SMILESCC(COCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)[C@H]1[C@@H](C)O
InChIInChI=1S/C22H27NO3/c1-16(14-26-15-19-11-7-4-8-12-19)20-21(17(2)24)23(22(20)25)13-18-9-5-3-6-10-18/h3-12,16-17,20-21,24H,13-15H2,1-2H3/t16?,17-,20+,21+/m1/s1
InChIKeyRGMFADYESPBMGB-ADNNQNTOSA-N
MW353.46 g/mol
LogP3.25
Rot. Bonds8

About (3S,4R)-1-benzyl-4-[(1R)-1-hydroxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one

(3S,4R)-1-benzyl-4-[(1R)-1-hydroxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one (PubChem CID 57075997) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-[(1R)-1-hydroxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-[(1R)-1-hydroxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one
PubChem CID57075997
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(3S,4R)-1-benzyl-4-[(1R)-1-hydroxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one
SMILESCC(COCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)[C@H]1[C@@H](C)O
InChIInChI=1S/C22H27NO3/c1-16(14-26-15-19-11-7-4-8-12-19)20-21(17(2)24)23(22(20)25)13-18-9-5-3-6-10-18/h3-12,16-17,20-21,24H,13-15H2,1-2H3/t16?,17-,20+,21+/m1/s1
InChIKeyRGMFADYESPBMGB-ADNNQNTOSA-N
XLogP3.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-phenylethyl]-N-[(2R,3R)-2-phenyloxetan-3-yl]acetamide
CID 15349921
(3S,4S)-3-hydroxy-4-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-1-[(1R)-1-phenylethyl]azetidin-2-one
CID 390826
N-benzyl-N-(1,1-difluoro-3-hydroxypropan-2-yl)-2-methyl-4-phenylmethoxybutanamide
CID 123840907
1-(2-(Benzyloxy)-1-phenylethyl)-4-(tert-butoxymethyl)-3,3-dimethyl-2-azetidinone
CID 494852
4-(1-(Benzyloxy)-2-hydroxyethyl)-3-hydroxy-1-(1-phenylethyl)-2-azetidinone
CID 496416
(2S)-2-[(2S,3S)-2-phenyl-3-phenylmethoxyazetidin-1-yl]propan-1-ol
CID 15094661
N-[(1R)-1-phenylethyl]-N-[(2S,3S)-2-phenyloxetan-3-yl]acetamide
CID 15349922
N-benzyl-N-[(2R,3R)-2-phenyloxetan-3-yl]acetamide
CID 100959524
(4S)-3,3-difluoro-1-[(1R)-2-hydroxy-1-methoxy-1-phenylethyl]-4-phenylazetidin-2-one
CID 101444189
1-Benzyl-3,3-difluoro-4-(phenylmethoxymethyl)azetidin-2-one
CID 130655833
(4S)-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-1-[(1S)-1-phenyl-2-phenylmethoxyethyl]azetidin-2-one
CID 365802
[(2R,3S)-1-benzyl-3-phenylmethoxyazetidin-2-yl]methanol
CID 11076939

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-[(1R)-1-hydroxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one?
The IUPAC name of (3S,4R)-1-benzyl-4-[(1R)-1-hydroxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one (CID 57075997) is (3S,4R)-1-benzyl-4-[(1R)-1-hydroxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-1-benzyl-4-[(1R)-1-hydroxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one?
The canonical SMILES for (3S,4R)-1-benzyl-4-[(1R)-1-hydroxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one is CC(COCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)[C@H]1[C@@H](C)O.
What is the InChIKey of (3S,4R)-1-benzyl-4-[(1R)-1-hydroxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one?
The InChIKey is RGMFADYESPBMGB-ADNNQNTOSA-N. The full InChI is InChI=1S/C22H27NO3/c1-16(14-26-15-19-11-7-4-8-12-19)20-21(17(2)24)23(22(20)25)13-18-9-5-3-6-10-18/h3-12,16-17,20-21,24H,13-15H2,1-2H3/t16?,17-,20+,21+/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-4-[(1R)-1-hydroxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one?
(3S,4R)-1-benzyl-4-[(1R)-1-hydroxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one has a molecular weight of 353.46 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-[(1R)-1-hydroxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one is sourced from PubChem (CID 57075997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).