(3S,5S)-5-[(1S,3S)-1-azido-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one

C14H25N3O3 — CID 22874084

IUPAC(3S,5S)-5-[(1S,3S)-1-azido-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H](CO)C[C@H](N=[N+]=[N-])[C@@H]1C[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C14H25N3O3/c1-8(2)10(7-18)5-12(16-17-15)13-6-11(9(3)4)14(19)20-13/h8-13,18H,5-7H2,1-4H3/t10-,11+,12+,13+/m1/s1
InChIKeyIUZPWMCWCQNCET-VOAKCMCISA-N
MW283.37 g/mol
LogP2.91
Rot. Bonds7

About (3S,5S)-5-[(1S,3S)-1-azido-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one

(3S,5S)-5-[(1S,3S)-1-azido-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one (PubChem CID 22874084) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is (3S,5S)-5-[(1S,3S)-1-azido-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-[(1S,3S)-1-azido-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one
PubChem CID22874084
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name(3S,5S)-5-[(1S,3S)-1-azido-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H](CO)C[C@H](N=[N+]=[N-])[C@@H]1C[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C14H25N3O3/c1-8(2)10(7-18)5-12(16-17-15)13-6-11(9(3)4)14(19)20-13/h8-13,18H,5-7H2,1-4H3/t10-,11+,12+,13+/m1/s1
InChIKeyIUZPWMCWCQNCET-VOAKCMCISA-N
XLogP2.91
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3S,5S)-5-[(1S)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one
CID 10399353
(2S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal
CID 54509389
2-methylpropoxycarbonyl (2S,4R)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate
CID 59426808
(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-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 20725260
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)-1-amino-2-hydroxyethyl]-3-propan-2-yloxolan-2-one
CID 66645583
tert-butyl N-[(1S,3S)-3-(hydroxymethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
CID 22874089
3,5-di(propan-2-yl)oxolan-2-one
CID 58239098
5-[1-azido-3-[hydroxy-[1-(3-methoxypropyl)indol-6-yl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 90688198
tert-butyl N-[(1S,3S)-3-(bromomethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-ethyl-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-(hydroxymethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
CID 160610468
(2S,4S)-4-amino-4-(5-oxo-4-propan-2-yloxolan-2-yl)-2-propan-2-ylbutanoyl chloride;hydrochloride
CID 89183833

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(1S,3S)-1-azido-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one?
The IUPAC name of (3S,5S)-5-[(1S,3S)-1-azido-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one (CID 22874084) is (3S,5S)-5-[(1S,3S)-1-azido-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one.
What is the SMILES notation for (3S,5S)-5-[(1S,3S)-1-azido-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one?
The canonical SMILES for (3S,5S)-5-[(1S,3S)-1-azido-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one is CC(C)[C@@H](CO)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,3S)-1-azido-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one?
The InChIKey is IUZPWMCWCQNCET-VOAKCMCISA-N. The full InChI is InChI=1S/C14H25N3O3/c1-8(2)10(7-18)5-12(16-17-15)13-6-11(9(3)4)14(19)20-13/h8-13,18H,5-7H2,1-4H3/t10-,11+,12+,13+/m1/s1.
What are the key properties of (3S,5S)-5-[(1S,3S)-1-azido-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one?
(3S,5S)-5-[(1S,3S)-1-azido-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one has a molecular weight of 283.37 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(1S,3S)-1-azido-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 22874084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).