(2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylic acid

C19H19NO4 — CID 134835197

IUPAC(2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C19H19NO4/c1-12(21)15-17(19(23)24)20(18(15)22)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15-17,21H,1H3,(H,23,24)/t12-,15-,17+/m1/s1
InChIKeyFGKJDEDTPFQPBI-VMGRFDJRSA-N
MW325.36 g/mol
LogP2.07
Rot. Bonds5

About (2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylic acid

(2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 134835197) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID134835197
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C19H19NO4/c1-12(21)15-17(19(23)24)20(18(15)22)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15-17,21H,1H3,(H,23,24)/t12-,15-,17+/m1/s1
InChIKeyFGKJDEDTPFQPBI-VMGRFDJRSA-N
XLogP2.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-1,2-dibenzyl-3-methyl-4-oxoazetidine-2-carboxylic acid
CID 56642675
(2S,3S)-2-benzyl-3-methyl-1-[(4-methylphenyl)methyl]-4-oxoazetidine-2-carboxylic acid
CID 56642677
N-(diphenyl)methyl-3(S)-[1'(R)-hydroxoethyl]-4(S)-[2",2"-dimethyl-1"-oxopropyl]-2-azetidinone
CID 11382972
(3S,4S)-1-Benzhydryl-4-(cyclopropylcarbonyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one
CID 11416796
ditert-butyl (3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-[(1R)-1-phenylethyl]azetidine-2,2-dicarboxylate
CID 11546241
(2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carbaldehyde
CID 16082489
[(2R,3R)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl] acetate
CID 53391770
1,2-Dibenzyl-4-oxoazetidine-2-carboxylic acid
CID 72942548
(3S,4S)-1-benzhydryl-4-[(1R)-1,2-dihydroxyethyl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one
CID 134835196
methyl (2S,3S)-3-(1-acetyloxyethyl)-1-benzyl-4-oxoazetidine-2-carboxylate
CID 134943582
(1S*,2S*,3S*,4S*,5S*)-6-butyl-5-(hydroxymethyl)-6-azabicyclo[3.2.0]heptane-2,3,4-triol
CID 139193592
(3S,4S)-1-benzyl-3-fluoro-3-(1-hydroxy-2-methylpropyl)-4-phenylazetidin-2-one
CID 72190989

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylic acid (CID 134835197) is (2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is FGKJDEDTPFQPBI-VMGRFDJRSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12(21)15-17(19(23)24)20(18(15)22)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15-17,21H,1H3,(H,23,24)/t12-,15-,17+/m1/s1.
What are the key properties of (2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 325.36 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 134835197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).