(3S,4S)-3-[(1S,2S)-2-azido-1-hydroxybutyl]-3-bromo-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one

C21H23BrN4O2 — CID 11995102

IUPAC(3S,4S)-3-[(1S,2S)-2-azido-1-hydroxybutyl]-3-bromo-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one
SMILESCC[C@H](N=[N+]=[N-])[C@H](O)[C@]1(Br)C(=O)N([C@@H](C)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C21H23BrN4O2/c1-3-17(24-25-23)19(27)21(22)18(16-12-8-5-9-13-16)26(20(21)28)14(2)15-10-6-4-7-11-15/h4-14,17-19,27H,3H2,1-2H3/t14-,17-,18-,19-,21-/m0/s1
InChIKeyUAPYDHGDPWJEET-LJZWMIMPSA-N
MW443.35 g/mol
LogP4.91
Rot. Bonds7

About (3S,4S)-3-[(1S,2S)-2-azido-1-hydroxybutyl]-3-bromo-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one

(3S,4S)-3-[(1S,2S)-2-azido-1-hydroxybutyl]-3-bromo-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one (PubChem CID 11995102) has the molecular formula C21H23BrN4O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is (3S,4S)-3-[(1S,2S)-2-azido-1-hydroxybutyl]-3-bromo-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[(1S,2S)-2-azido-1-hydroxybutyl]-3-bromo-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one
PubChem CID11995102
Molecular FormulaC21H23BrN4O2
Molecular Weight443.35 g/mol
Exact Mass442.10
IUPAC Name(3S,4S)-3-[(1S,2S)-2-azido-1-hydroxybutyl]-3-bromo-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one
SMILESCC[C@H](N=[N+]=[N-])[C@H](O)[C@]1(Br)C(=O)N([C@@H](C)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C21H23BrN4O2/c1-3-17(24-25-23)19(27)21(22)18(16-12-8-5-9-13-16)26(20(21)28)14(2)15-10-6-4-7-11-15/h4-14,17-19,27H,3H2,1-2H3/t14-,17-,18-,19-,21-/m0/s1
InChIKeyUAPYDHGDPWJEET-LJZWMIMPSA-N
XLogP4.91
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(1S,2S)-2-azido-1-hydroxybutyl]-3-bromo-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one?
The IUPAC name of (3S,4S)-3-[(1S,2S)-2-azido-1-hydroxybutyl]-3-bromo-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one (CID 11995102) is (3S,4S)-3-[(1S,2S)-2-azido-1-hydroxybutyl]-3-bromo-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-[(1S,2S)-2-azido-1-hydroxybutyl]-3-bromo-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-3-[(1S,2S)-2-azido-1-hydroxybutyl]-3-bromo-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one is CC[C@H](N=[N+]=[N-])[C@H](O)[C@]1(Br)C(=O)N([C@@H](C)c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (3S,4S)-3-[(1S,2S)-2-azido-1-hydroxybutyl]-3-bromo-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one?
The InChIKey is UAPYDHGDPWJEET-LJZWMIMPSA-N. The full InChI is InChI=1S/C21H23BrN4O2/c1-3-17(24-25-23)19(27)21(22)18(16-12-8-5-9-13-16)26(20(21)28)14(2)15-10-6-4-7-11-15/h4-14,17-19,27H,3H2,1-2H3/t14-,17-,18-,19-,21-/m0/s1.
What are the key properties of (3S,4S)-3-[(1S,2S)-2-azido-1-hydroxybutyl]-3-bromo-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one?
(3S,4S)-3-[(1S,2S)-2-azido-1-hydroxybutyl]-3-bromo-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one has a molecular weight of 443.35 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(1S,2S)-2-azido-1-hydroxybutyl]-3-bromo-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one is sourced from PubChem (CID 11995102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).