5-[(2R,3R)-1-azido-2,3,4-trimethylhexyl]oxolan-2-one

C13H23N3O2 — CID 59961752

IUPAC5-[(2R,3R)-1-azido-2,3,4-trimethylhexyl]oxolan-2-one
SMILESCCC(C)[C@@H](C)[C@@H](C)C(N=[N+]=[N-])C1CCC(=O)O1
InChIInChI=1S/C13H23N3O2/c1-5-8(2)9(3)10(4)13(15-16-14)11-6-7-12(17)18-11/h8-11,13H,5-7H2,1-4H3/t8?,9-,10-,11?,13?/m1/s1
InChIKeyRTIVIIICNOSFOV-CIPXATDKSA-N
MW253.35 g/mol
LogP3.69
Rot. Bonds6

About 5-[(2R,3R)-1-azido-2,3,4-trimethylhexyl]oxolan-2-one

5-[(2R,3R)-1-azido-2,3,4-trimethylhexyl]oxolan-2-one (PubChem CID 59961752) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 5-[(2R,3R)-1-azido-2,3,4-trimethylhexyl]oxolan-2-one.

Molecular Properties

Compound Name5-[(2R,3R)-1-azido-2,3,4-trimethylhexyl]oxolan-2-one
PubChem CID59961752
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name5-[(2R,3R)-1-azido-2,3,4-trimethylhexyl]oxolan-2-one
SMILESCCC(C)[C@@H](C)[C@@H](C)C(N=[N+]=[N-])C1CCC(=O)O1
InChIInChI=1S/C13H23N3O2/c1-5-8(2)9(3)10(4)13(15-16-14)11-6-7-12(17)18-11/h8-11,13H,5-7H2,1-4H3/t8?,9-,10-,11?,13?/m1/s1
InChIKeyRTIVIIICNOSFOV-CIPXATDKSA-N
XLogP3.69
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.69
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)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoic acid
CID 53970123
(2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoyl chloride
CID 89183980
methoxycarbonyl (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate
CID 134841482
(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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R)-1-azido-2,3,4-trimethylhexyl]oxolan-2-one?
The IUPAC name of 5-[(2R,3R)-1-azido-2,3,4-trimethylhexyl]oxolan-2-one (CID 59961752) is 5-[(2R,3R)-1-azido-2,3,4-trimethylhexyl]oxolan-2-one.
What is the SMILES notation for 5-[(2R,3R)-1-azido-2,3,4-trimethylhexyl]oxolan-2-one?
The canonical SMILES for 5-[(2R,3R)-1-azido-2,3,4-trimethylhexyl]oxolan-2-one is CCC(C)[C@@H](C)[C@@H](C)C(N=[N+]=[N-])C1CCC(=O)O1.
What is the InChIKey of 5-[(2R,3R)-1-azido-2,3,4-trimethylhexyl]oxolan-2-one?
The InChIKey is RTIVIIICNOSFOV-CIPXATDKSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-5-8(2)9(3)10(4)13(15-16-14)11-6-7-12(17)18-11/h8-11,13H,5-7H2,1-4H3/t8?,9-,10-,11?,13?/m1/s1.
What are the key properties of 5-[(2R,3R)-1-azido-2,3,4-trimethylhexyl]oxolan-2-one?
5-[(2R,3R)-1-azido-2,3,4-trimethylhexyl]oxolan-2-one has a molecular weight of 253.35 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R)-1-azido-2,3,4-trimethylhexyl]oxolan-2-one is sourced from PubChem (CID 59961752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).