(3R)-3-[2-(3-chlorophenyl)ethyl]-1-[hydroxy-[methyl(1-phenylethyl)amino]methyl]-4-oxoazetidine-2-carboxylic acid

C22H25ClN2O4 — CID 144899811

IUPAC(3R)-3-[2-(3-chlorophenyl)ethyl]-1-[hydroxy-[methyl(1-phenylethyl)amino]methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(c1ccccc1)N(C)C(O)N1C(=O)[C@H](CCc2cccc(Cl)c2)C1C(=O)O
InChIInChI=1S/C22H25ClN2O4/c1-14(16-8-4-3-5-9-16)24(2)22(29)25-19(21(27)28)18(20(25)26)12-11-15-7-6-10-17(23)13-15/h3-10,13-14,18-19,22,29H,11-12H2,1-2H3,(H,27,28)/t14?,18-,19?,22?/m1/s1
InChIKeyWWBSLPZXUBJQIQ-OQFGAVRLSA-N
MW416.91 g/mol
LogP3.15
Rot. Bonds8

About (3R)-3-[2-(3-chlorophenyl)ethyl]-1-[hydroxy-[methyl(1-phenylethyl)amino]methyl]-4-oxoazetidine-2-carboxylic acid

(3R)-3-[2-(3-chlorophenyl)ethyl]-1-[hydroxy-[methyl(1-phenylethyl)amino]methyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 144899811) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is (3R)-3-[2-(3-chlorophenyl)ethyl]-1-[hydroxy-[methyl(1-phenylethyl)amino]methyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[2-(3-chlorophenyl)ethyl]-1-[hydroxy-[methyl(1-phenylethyl)amino]methyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID144899811
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name(3R)-3-[2-(3-chlorophenyl)ethyl]-1-[hydroxy-[methyl(1-phenylethyl)amino]methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(c1ccccc1)N(C)C(O)N1C(=O)[C@H](CCc2cccc(Cl)c2)C1C(=O)O
InChIInChI=1S/C22H25ClN2O4/c1-14(16-8-4-3-5-9-16)24(2)22(29)25-19(21(27)28)18(20(25)26)12-11-15-7-6-10-17(23)13-15/h3-10,13-14,18-19,22,29H,11-12H2,1-2H3,(H,27,28)/t14?,18-,19?,22?/m1/s1
InChIKeyWWBSLPZXUBJQIQ-OQFGAVRLSA-N
XLogP3.15
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(3-chlorophenyl)ethyl]-1-[hydroxy-[methyl(1-phenylethyl)amino]methyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (3R)-3-[2-(3-chlorophenyl)ethyl]-1-[hydroxy-[methyl(1-phenylethyl)amino]methyl]-4-oxoazetidine-2-carboxylic acid (CID 144899811) is (3R)-3-[2-(3-chlorophenyl)ethyl]-1-[hydroxy-[methyl(1-phenylethyl)amino]methyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (3R)-3-[2-(3-chlorophenyl)ethyl]-1-[hydroxy-[methyl(1-phenylethyl)amino]methyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (3R)-3-[2-(3-chlorophenyl)ethyl]-1-[hydroxy-[methyl(1-phenylethyl)amino]methyl]-4-oxoazetidine-2-carboxylic acid is CC(c1ccccc1)N(C)C(O)N1C(=O)[C@H](CCc2cccc(Cl)c2)C1C(=O)O.
What is the InChIKey of (3R)-3-[2-(3-chlorophenyl)ethyl]-1-[hydroxy-[methyl(1-phenylethyl)amino]methyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is WWBSLPZXUBJQIQ-OQFGAVRLSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-14(16-8-4-3-5-9-16)24(2)22(29)25-19(21(27)28)18(20(25)26)12-11-15-7-6-10-17(23)13-15/h3-10,13-14,18-19,22,29H,11-12H2,1-2H3,(H,27,28)/t14?,18-,19?,22?/m1/s1.
What are the key properties of (3R)-3-[2-(3-chlorophenyl)ethyl]-1-[hydroxy-[methyl(1-phenylethyl)amino]methyl]-4-oxoazetidine-2-carboxylic acid?
(3R)-3-[2-(3-chlorophenyl)ethyl]-1-[hydroxy-[methyl(1-phenylethyl)amino]methyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 416.91 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(3-chlorophenyl)ethyl]-1-[hydroxy-[methyl(1-phenylethyl)amino]methyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 144899811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).