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

C12H21N3O2 — CID 19868254

IUPAC5-(1-azido-3-methylbutyl)-3-propan-2-yloxolan-2-one
SMILESCC(C)CC(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
InChIKeyJJLMCSJFMPSXRN-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.30
Rot. Bonds5

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

5-(1-azido-3-methylbutyl)-3-propan-2-yloxolan-2-one (PubChem CID 19868254) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 5-(1-azido-3-methylbutyl)-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name5-(1-azido-3-methylbutyl)-3-propan-2-yloxolan-2-one
PubChem CID19868254
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name5-(1-azido-3-methylbutyl)-3-propan-2-yloxolan-2-one
SMILESCC(C)CC(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
InChIKeyJJLMCSJFMPSXRN-UHFFFAOYSA-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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Related Compounds

(S)-2-[(S)-2-azido-2-((2S,4S)-4-isopropyl-5-oxo-tetrahydro-furan-2-yl)-ethyl]-3-methyl-butyraldehyde
CID 22865773
(3S,5S)-5-((1S,3S)-1-azido-3-(hydroxymethyl)-4-methylpentyl)-3-isopropyldihydrofuran-2(3H)-one
CID 22874084
(2s,4s,5s)-5-Azido-4-hydroxy-2-isopropyl-7-methyloctanoic acid
CID 56635989
(2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoyl chloride
CID 89183980
(3S,5S)-5-[(1S,3S)-1-azido-3-(fluoromethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 42613993
5(S)-azido-6-cyclohexyl-2(S)-isopropyl-4(S)-hexanolide
CID 14261123
5-(1-Amino-2-cyclohexylethyl)-3-propan-2-yloxolan-2-one
CID 14409475
(3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-propan-2-yloxolan-2-one
CID 14409476
(3S,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-propan-2-yloxolan-2-one
CID 14409477
(3S,5S)-5-[(1S)-1-azido-2-cycloheptylethyl]-3-propan-2-yloxolan-2-one
CID 18637734
(3S,5S)-5-[(1S)-1-azido-2-cyclopentylethyl]-3-propan-2-yloxolan-2-one
CID 18637737
(3S,5S)-5-[(1S)-1-azido-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one
CID 18637739

Frequently Asked Questions

What is the IUPAC name of 5-(1-azido-3-methylbutyl)-3-propan-2-yloxolan-2-one?
The IUPAC name of 5-(1-azido-3-methylbutyl)-3-propan-2-yloxolan-2-one (CID 19868254) is 5-(1-azido-3-methylbutyl)-3-propan-2-yloxolan-2-one.
What is the SMILES notation for 5-(1-azido-3-methylbutyl)-3-propan-2-yloxolan-2-one?
The canonical SMILES for 5-(1-azido-3-methylbutyl)-3-propan-2-yloxolan-2-one is CC(C)CC(N=[N+]=[N-])C1CC(C(C)C)C(=O)O1.
What is the InChIKey of 5-(1-azido-3-methylbutyl)-3-propan-2-yloxolan-2-one?
The InChIKey is JJLMCSJFMPSXRN-UHFFFAOYSA-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.
What are the key properties of 5-(1-azido-3-methylbutyl)-3-propan-2-yloxolan-2-one?
5-(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-(1-azido-3-methylbutyl)-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 19868254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).