5-[(1R)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one

C12H21N3O2 — CID 71022100

IUPAC5-[(1R)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one
SMILESCC(C)C[C@@H](N=[N+]=[N-])C1CC(C(C)C)C(=O)O1
InChIInChI=1S/C12H21N3O2/c1-7(2)5-10(14-15-13)11-6-9(8(3)4)12(16)17-11/h7-11H,5-6H2,1-4H3/t9?,10-,11?/m1/s1
InChIKeyJJLMCSJFMPSXRN-HSOILSAZSA-N
MW239.32 g/mol
LogP3.30
Rot. Bonds5

About 5-[(1R)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one

5-[(1R)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one (PubChem CID 71022100) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 5-[(1R)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name5-[(1R)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one
PubChem CID71022100
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name5-[(1R)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one
SMILESCC(C)C[C@@H](N=[N+]=[N-])C1CC(C(C)C)C(=O)O1
InChIInChI=1S/C12H21N3O2/c1-7(2)5-10(14-15-13)11-6-9(8(3)4)12(16)17-11/h7-11H,5-6H2,1-4H3/t9?,10-,11?/m1/s1
InChIKeyJJLMCSJFMPSXRN-HSOILSAZSA-N
XLogP3.30
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
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 5-[(1R)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one?
The IUPAC name of 5-[(1R)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one (CID 71022100) is 5-[(1R)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one.
What is the SMILES notation for 5-[(1R)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one?
The canonical SMILES for 5-[(1R)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one is CC(C)C[C@@H](N=[N+]=[N-])C1CC(C(C)C)C(=O)O1.
What is the InChIKey of 5-[(1R)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one?
The InChIKey is JJLMCSJFMPSXRN-HSOILSAZSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-7(2)5-10(14-15-13)11-6-9(8(3)4)12(16)17-11/h7-11H,5-6H2,1-4H3/t9?,10-,11?/m1/s1.
What are the key properties of 5-[(1R)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one?
5-[(1R)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one has a molecular weight of 239.32 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 71022100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).