(2S)-3-(bromomethyl)-2-(2-chloro-3-formamido-4-oxoazetidin-1-yl)but-3-enoic acid

C9H10BrClN2O4 — CID 88788166

IUPAC(2S)-3-(bromomethyl)-2-(2-chloro-3-formamido-4-oxoazetidin-1-yl)but-3-enoic acid
SMILESC=C(CBr)[C@@H](C(=O)O)N1C(=O)C(NC=O)C1Cl
InChIInChI=1S/C9H10BrClN2O4/c1-4(2-10)6(9(16)17)13-7(11)5(8(13)15)12-3-14/h3,5-7H,1-2H2,(H,12,14)(H,16,17)/t5?,6-,7?/m0/s1
InChIKeySLDSAURZMXJVFI-HUDPQJTASA-N
MW325.55 g/mol
LogP-0.09
Rot. Bonds6

About (2S)-3-(bromomethyl)-2-(2-chloro-3-formamido-4-oxoazetidin-1-yl)but-3-enoic acid

(2S)-3-(bromomethyl)-2-(2-chloro-3-formamido-4-oxoazetidin-1-yl)but-3-enoic acid (PubChem CID 88788166) has the molecular formula C9H10BrClN2O4 and a molecular weight of 325.55 g/mol. Its IUPAC name is (2S)-3-(bromomethyl)-2-(2-chloro-3-formamido-4-oxoazetidin-1-yl)but-3-enoic acid.

Molecular Properties

Compound Name(2S)-3-(bromomethyl)-2-(2-chloro-3-formamido-4-oxoazetidin-1-yl)but-3-enoic acid
PubChem CID88788166
Molecular FormulaC9H10BrClN2O4
Molecular Weight325.55 g/mol
Exact Mass323.95
IUPAC Name(2S)-3-(bromomethyl)-2-(2-chloro-3-formamido-4-oxoazetidin-1-yl)but-3-enoic acid
SMILESC=C(CBr)[C@@H](C(=O)O)N1C(=O)C(NC=O)C1Cl
InChIInChI=1S/C9H10BrClN2O4/c1-4(2-10)6(9(16)17)13-7(11)5(8(13)15)12-3-14/h3,5-7H,1-2H2,(H,12,14)(H,16,17)/t5?,6-,7?/m0/s1
InChIKeySLDSAURZMXJVFI-HUDPQJTASA-N
XLogP-0.09
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.55
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(bromomethyl)-2-(2-chloro-3-formamido-4-oxoazetidin-1-yl)but-3-enoic acid?
The IUPAC name of (2S)-3-(bromomethyl)-2-(2-chloro-3-formamido-4-oxoazetidin-1-yl)but-3-enoic acid (CID 88788166) is (2S)-3-(bromomethyl)-2-(2-chloro-3-formamido-4-oxoazetidin-1-yl)but-3-enoic acid.
What is the SMILES notation for (2S)-3-(bromomethyl)-2-(2-chloro-3-formamido-4-oxoazetidin-1-yl)but-3-enoic acid?
The canonical SMILES for (2S)-3-(bromomethyl)-2-(2-chloro-3-formamido-4-oxoazetidin-1-yl)but-3-enoic acid is C=C(CBr)[C@@H](C(=O)O)N1C(=O)C(NC=O)C1Cl.
What is the InChIKey of (2S)-3-(bromomethyl)-2-(2-chloro-3-formamido-4-oxoazetidin-1-yl)but-3-enoic acid?
The InChIKey is SLDSAURZMXJVFI-HUDPQJTASA-N. The full InChI is InChI=1S/C9H10BrClN2O4/c1-4(2-10)6(9(16)17)13-7(11)5(8(13)15)12-3-14/h3,5-7H,1-2H2,(H,12,14)(H,16,17)/t5?,6-,7?/m0/s1.
What are the key properties of (2S)-3-(bromomethyl)-2-(2-chloro-3-formamido-4-oxoazetidin-1-yl)but-3-enoic acid?
(2S)-3-(bromomethyl)-2-(2-chloro-3-formamido-4-oxoazetidin-1-yl)but-3-enoic acid has a molecular weight of 325.55 g/mol, XLogP of -0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(bromomethyl)-2-(2-chloro-3-formamido-4-oxoazetidin-1-yl)but-3-enoic acid is sourced from PubChem (CID 88788166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).