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

C12H21N3O2 — CID 10399353

IUPAC(3S,5S)-5-[(1S)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one
SMILESCC(C)C[C@H](N=[N+]=[N-])[C@@H]1C[C@@H](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-/m0/s1
InChIKeyJJLMCSJFMPSXRN-DCAQKATOSA-N
MW239.32 g/mol
LogP3.30
Rot. Bonds5

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

(3S,5S)-5-[(1S)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one (PubChem CID 10399353) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is (3S,5S)-5-[(1S)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-[(1S)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one
PubChem CID10399353
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name(3S,5S)-5-[(1S)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one
SMILESCC(C)C[C@H](N=[N+]=[N-])[C@@H]1C[C@@H](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-/m0/s1
InChIKeyJJLMCSJFMPSXRN-DCAQKATOSA-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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Launch Full Analysis

Related Compounds

(2S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal
CID 54509389
(3S,5S)-5-[(1S,3S)-1-azido-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 22874084
2-methylpropoxycarbonyl (2S,4R)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate
CID 59426808
3,5-di(propan-2-yl)oxolan-2-one
CID 58239098
(4S)-3-[(2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 53385507
5-[1-azido-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 20725260
[(1R)-3-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]butyl] methanesulfonate
CID 10402092
5-[1-azido-3-[hydroxy-[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 90710803
(3S,5S)-5-[(1S,3S)-1-azido-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 142658407
5-[1-azido-3-[hydroxy-[1-(3-methoxypropyl)indol-6-yl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 90688198
5-methyl-3-propan-2-yloxolan-2-one
CID 29717
(3S,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propan-2-yloxolan-2-one
CID 66645583

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(1S)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one?
The IUPAC name of (3S,5S)-5-[(1S)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one (CID 10399353) is (3S,5S)-5-[(1S)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one.
What is the SMILES notation for (3S,5S)-5-[(1S)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one?
The canonical SMILES for (3S,5S)-5-[(1S)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one is CC(C)C[C@H](N=[N+]=[N-])[C@@H]1C[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of (3S,5S)-5-[(1S)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one?
The InChIKey is JJLMCSJFMPSXRN-DCAQKATOSA-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-/m0/s1.
What are the key properties of (3S,5S)-5-[(1S)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one?
(3S,5S)-5-[(1S)-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 (3S,5S)-5-[(1S)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 10399353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).