(4S)-4-[(1R)-1-azidopropyl]-1,3-oxazinan-2-one

C7H12N4O2 — CID 130952417

IUPAC(4S)-4-[(1R)-1-azidopropyl]-1,3-oxazinan-2-one
SMILESCC[C@@H](N=[N+]=[N-])[C@@H]1CCOC(=O)N1
InChIInChI=1S/C7H12N4O2/c1-2-5(10-11-8)6-3-4-13-7(12)9-6/h5-6H,2-4H2,1H3,(H,9,12)/t5-,6+/m1/s1
InChIKeyCKDNLAAVZBTWAM-RITPCOANSA-N
MW184.20 g/mol
LogP1.57
Rot. Bonds3

About (4S)-4-[(1R)-1-azidopropyl]-1,3-oxazinan-2-one

(4S)-4-[(1R)-1-azidopropyl]-1,3-oxazinan-2-one (PubChem CID 130952417) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is (4S)-4-[(1R)-1-azidopropyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-[(1R)-1-azidopropyl]-1,3-oxazinan-2-one
PubChem CID130952417
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name(4S)-4-[(1R)-1-azidopropyl]-1,3-oxazinan-2-one
SMILESCC[C@@H](N=[N+]=[N-])[C@@H]1CCOC(=O)N1
InChIInChI=1S/C7H12N4O2/c1-2-5(10-11-8)6-3-4-13-7(12)9-6/h5-6H,2-4H2,1H3,(H,9,12)/t5-,6+/m1/s1
InChIKeyCKDNLAAVZBTWAM-RITPCOANSA-N
XLogP1.57
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4S)-4-[(1R)-1-azidopropyl]-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-[(1R)-1-azidopropyl]-1,3-oxazinan-2-one (CID 130952417) is (4S)-4-[(1R)-1-azidopropyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-[(1R)-1-azidopropyl]-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-[(1R)-1-azidopropyl]-1,3-oxazinan-2-one is CC[C@@H](N=[N+]=[N-])[C@@H]1CCOC(=O)N1.
What is the InChIKey of (4S)-4-[(1R)-1-azidopropyl]-1,3-oxazinan-2-one?
The InChIKey is CKDNLAAVZBTWAM-RITPCOANSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-2-5(10-11-8)6-3-4-13-7(12)9-6/h5-6H,2-4H2,1H3,(H,9,12)/t5-,6+/m1/s1.
What are the key properties of (4S)-4-[(1R)-1-azidopropyl]-1,3-oxazinan-2-one?
(4S)-4-[(1R)-1-azidopropyl]-1,3-oxazinan-2-one has a molecular weight of 184.20 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1R)-1-azidopropyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 130952417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).