(3R,4R)-3-azido-1-benzyl-4-tert-butylazetidin-2-one

C14H18N4O — CID 10988961

IUPAC(3R,4R)-3-azido-1-benzyl-4-tert-butylazetidin-2-one
SMILESCC(C)(C)[C@@H]1[C@@H](N=[N+]=[N-])C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H18N4O/c1-14(2,3)12-11(16-17-15)13(19)18(12)9-10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12+/m1/s1
InChIKeyCRXQRHCZWXLBFK-NEPJUHHUSA-N
MW258.32 g/mol
LogP3.12
Rot. Bonds3

About (3R,4R)-3-azido-1-benzyl-4-tert-butylazetidin-2-one

(3R,4R)-3-azido-1-benzyl-4-tert-butylazetidin-2-one (PubChem CID 10988961) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is (3R,4R)-3-azido-1-benzyl-4-tert-butylazetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-3-azido-1-benzyl-4-tert-butylazetidin-2-one
PubChem CID10988961
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name(3R,4R)-3-azido-1-benzyl-4-tert-butylazetidin-2-one
SMILESCC(C)(C)[C@@H]1[C@@H](N=[N+]=[N-])C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H18N4O/c1-14(2,3)12-11(16-17-15)13(19)18(12)9-10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12+/m1/s1
InChIKeyCRXQRHCZWXLBFK-NEPJUHHUSA-N
XLogP3.12
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 (3R,4R)-3-azido-1-benzyl-4-tert-butylazetidin-2-one?
The IUPAC name of (3R,4R)-3-azido-1-benzyl-4-tert-butylazetidin-2-one (CID 10988961) is (3R,4R)-3-azido-1-benzyl-4-tert-butylazetidin-2-one.
What is the SMILES notation for (3R,4R)-3-azido-1-benzyl-4-tert-butylazetidin-2-one?
The canonical SMILES for (3R,4R)-3-azido-1-benzyl-4-tert-butylazetidin-2-one is CC(C)(C)[C@@H]1[C@@H](N=[N+]=[N-])C(=O)N1Cc1ccccc1.
What is the InChIKey of (3R,4R)-3-azido-1-benzyl-4-tert-butylazetidin-2-one?
The InChIKey is CRXQRHCZWXLBFK-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H18N4O/c1-14(2,3)12-11(16-17-15)13(19)18(12)9-10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of (3R,4R)-3-azido-1-benzyl-4-tert-butylazetidin-2-one?
(3R,4R)-3-azido-1-benzyl-4-tert-butylazetidin-2-one has a molecular weight of 258.32 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-azido-1-benzyl-4-tert-butylazetidin-2-one is sourced from PubChem (CID 10988961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).