(2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid

C16H21NO3 — CID 56640854

IUPAC(2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid
SMILESCCCCN1C(=O)[C@@H](C)[C@@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO3/c1-3-4-10-17-14(18)12(2)16(17,15(19)20)11-13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,19,20)/t12-,16+/m1/s1
InChIKeyTZUPDAUCPYKYRD-WBMJQRKESA-N
MW275.35 g/mol
LogP2.33
Rot. Bonds6

About (2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid

(2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid (PubChem CID 56640854) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid
PubChem CID56640854
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid
SMILESCCCCN1C(=O)[C@@H](C)[C@@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO3/c1-3-4-10-17-14(18)12(2)16(17,15(19)20)11-13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,19,20)/t12-,16+/m1/s1
InChIKeyTZUPDAUCPYKYRD-WBMJQRKESA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid (CID 56640854) is (2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid is CCCCN1C(=O)[C@@H](C)[C@@]1(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid?
The InChIKey is TZUPDAUCPYKYRD-WBMJQRKESA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-4-10-17-14(18)12(2)16(17,15(19)20)11-13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,19,20)/t12-,16+/m1/s1.
What are the key properties of (2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid?
(2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 56640854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).