(3S,4S)-1-benzhydryl-4-(cyclopropanecarbonyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one

C22H23NO3 — CID 11416796

IUPAC(3S,4S)-1-benzhydryl-4-(cyclopropanecarbonyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one
SMILESC[C@@H](O)[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1C(=O)C1CC1
InChIInChI=1S/C22H23NO3/c1-14(24)18-20(21(25)17-12-13-17)23(22(18)26)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,17-20,24H,12-13H2,1H3/t14-,18-,20+/m1/s1
InChIKeyRLYBFXZZAYQQSV-DJKXOVBDSA-N
MW349.43 g/mol
LogP2.96
Rot. Bonds6

About (3S,4S)-1-benzhydryl-4-(cyclopropanecarbonyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one

(3S,4S)-1-benzhydryl-4-(cyclopropanecarbonyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one (PubChem CID 11416796) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3S,4S)-1-benzhydryl-4-(cyclopropanecarbonyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-benzhydryl-4-(cyclopropanecarbonyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one
PubChem CID11416796
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name(3S,4S)-1-benzhydryl-4-(cyclopropanecarbonyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one
SMILESC[C@@H](O)[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1C(=O)C1CC1
InChIInChI=1S/C22H23NO3/c1-14(24)18-20(21(25)17-12-13-17)23(22(18)26)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,17-20,24H,12-13H2,1H3/t14-,18-,20+/m1/s1
InChIKeyRLYBFXZZAYQQSV-DJKXOVBDSA-N
XLogP2.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(diphenyl)methyl-3(S)-[1'(R)-hydroxoethyl]-4(S)-[2",2"-dimethyl-1"-oxopropyl]-2-azetidinone
CID 11382972
(3S,4S)-1-benzhydryl-4-benzoyl-3-[(1R)-1-hydroxyethyl]azetidin-2-one
CID 11463283
(3S,4S)-4-(2,2-dimethylpropanoyl)-1-[hydroxy(diphenyl)methyl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one
CID 12074616
N-acetyl-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-N-(1-phenylpropyl)pent-4-enamide
CID 123791971
(2S)-N-acetyl-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-N-[(1S)-1-phenylethyl]pent-4-enamide
CID 164061831
(2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carbaldehyde
CID 16082489
(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylhexan-3-one
CID 101151796
(4R,5S,8R)-7-benzyl-4-hydroxy-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),13,15-trien-2,11-diyn-6-one
CID 101403656
(3S,4R)-1-benzyl-4-(hydroxymethyl)-3-phenylazetidin-2-one
CID 102015010
(2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylic acid
CID 134835197
3-(4-Fluorophenyl)-4-hydroxy-1-(1-phenylethyl)azetidin-2-one
CID 21219527
(3S,4S)-1-benzyl-3-fluoro-3-(1-hydroxyethyl)-4-phenylazetidin-2-one
CID 72190988

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzhydryl-4-(cyclopropanecarbonyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one?
The IUPAC name of (3S,4S)-1-benzhydryl-4-(cyclopropanecarbonyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one (CID 11416796) is (3S,4S)-1-benzhydryl-4-(cyclopropanecarbonyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-1-benzhydryl-4-(cyclopropanecarbonyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-1-benzhydryl-4-(cyclopropanecarbonyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one is C[C@@H](O)[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1C(=O)C1CC1.
What is the InChIKey of (3S,4S)-1-benzhydryl-4-(cyclopropanecarbonyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one?
The InChIKey is RLYBFXZZAYQQSV-DJKXOVBDSA-N. The full InChI is InChI=1S/C22H23NO3/c1-14(24)18-20(21(25)17-12-13-17)23(22(18)26)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,17-20,24H,12-13H2,1H3/t14-,18-,20+/m1/s1.
What are the key properties of (3S,4S)-1-benzhydryl-4-(cyclopropanecarbonyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one?
(3S,4S)-1-benzhydryl-4-(cyclopropanecarbonyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one has a molecular weight of 349.43 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzhydryl-4-(cyclopropanecarbonyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one is sourced from PubChem (CID 11416796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).