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

C23H27NO3 — CID 11382972

IUPAC(3S,4S)-1-benzhydryl-4-(2,2-dimethylpropanoyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one
SMILESC[C@@H](O)[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1C(=O)C(C)(C)C
InChIInChI=1S/C23H27NO3/c1-15(25)18-20(21(26)23(2,3)4)24(22(18)27)19(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15,18-20,25H,1-4H3/t15-,18-,20+/m1/s1
InChIKeyBFUGSNHRVCCSJR-ZTNFWEORSA-N
MW365.47 g/mol
LogP3.60
Rot. Bonds5

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

(3S,4S)-1-benzhydryl-4-(2,2-dimethylpropanoyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one (PubChem CID 11382972) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is (3S,4S)-1-benzhydryl-4-(2,2-dimethylpropanoyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-benzhydryl-4-(2,2-dimethylpropanoyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one
PubChem CID11382972
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name(3S,4S)-1-benzhydryl-4-(2,2-dimethylpropanoyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one
SMILESC[C@@H](O)[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1C(=O)C(C)(C)C
InChIInChI=1S/C23H27NO3/c1-15(25)18-20(21(26)23(2,3)4)24(22(18)27)19(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15,18-20,25H,1-4H3/t15-,18-,20+/m1/s1
InChIKeyBFUGSNHRVCCSJR-ZTNFWEORSA-N
XLogP3.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(3S,4S)-1-Benzhydryl-4-(cyclopropylcarbonyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one
CID 11416796
(2S,4R,5R)-2-(dibenzylamino)-5-hydroxy-4,6,6-trimethylheptan-3-one
CID 11760351
(2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4,6,6-trimethylheptan-3-one
CID 14934530
(3S,5R,6R)-3-(dibenzylamino)-6-hydroxy-2,5,7,7-tetramethyloctan-4-one
CID 14934531
(3S,5R,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7,7-tetramethyloctan-4-one
CID 14934532
(3S,6R)-3-(dibenzylamino)-6-hydroxy-2,7,7-trimethyloctan-4-one
CID 14945382
(2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carbaldehyde
CID 16082489
(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)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carbonitrile
CID 134831069
(2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylic acid
CID 134835197

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzhydryl-4-(2,2-dimethylpropanoyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one?
The IUPAC name of (3S,4S)-1-benzhydryl-4-(2,2-dimethylpropanoyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one (CID 11382972) is (3S,4S)-1-benzhydryl-4-(2,2-dimethylpropanoyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-1-benzhydryl-4-(2,2-dimethylpropanoyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-1-benzhydryl-4-(2,2-dimethylpropanoyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one is C[C@@H](O)[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1C(=O)C(C)(C)C.
What is the InChIKey of (3S,4S)-1-benzhydryl-4-(2,2-dimethylpropanoyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one?
The InChIKey is BFUGSNHRVCCSJR-ZTNFWEORSA-N. The full InChI is InChI=1S/C23H27NO3/c1-15(25)18-20(21(26)23(2,3)4)24(22(18)27)19(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15,18-20,25H,1-4H3/t15-,18-,20+/m1/s1.
What are the key properties of (3S,4S)-1-benzhydryl-4-(2,2-dimethylpropanoyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one?
(3S,4S)-1-benzhydryl-4-(2,2-dimethylpropanoyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one has a molecular weight of 365.47 g/mol, XLogP of 3.60, 5 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-(2,2-dimethylpropanoyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one is sourced from PubChem (CID 11382972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).