(2S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal

C14H23N3O3 — CID 54509389

IUPAC(2S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal
SMILESCC(C)[C@@H]1C[C@@H](C(C[C@H](C=O)C(C)C)N=[N+]=[N-])OC1=O
InChIInChI=1S/C14H23N3O3/c1-8(2)10(7-18)5-12(16-17-15)13-6-11(9(3)4)14(19)20-13/h7-13H,5-6H2,1-4H3/t10-,11+,12?,13+/m1/s1
InChIKeyYIAQHWCGFUMFNU-GADZMNMWSA-N
MW281.36 g/mol
LogP3.11
Rot. Bonds7

About (2S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal

(2S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal (PubChem CID 54509389) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is (2S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal.

Molecular Properties

Compound Name(2S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal
PubChem CID54509389
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name(2S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal
SMILESCC(C)[C@@H]1C[C@@H](C(C[C@H](C=O)C(C)C)N=[N+]=[N-])OC1=O
InChIInChI=1S/C14H23N3O3/c1-8(2)10(7-18)5-12(16-17-15)13-6-11(9(3)4)14(19)20-13/h7-13H,5-6H2,1-4H3/t10-,11+,12?,13+/m1/s1
InChIKeyYIAQHWCGFUMFNU-GADZMNMWSA-N
XLogP3.11
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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
(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
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
[(1S,4S)-4-azido-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] 2-methylpropanoate
CID 86634914
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 (2S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal?
The IUPAC name of (2S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal (CID 54509389) is (2S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal.
What is the SMILES notation for (2S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal?
The canonical SMILES for (2S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal is CC(C)[C@@H]1C[C@@H](C(C[C@H](C=O)C(C)C)N=[N+]=[N-])OC1=O.
What is the InChIKey of (2S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal?
The InChIKey is YIAQHWCGFUMFNU-GADZMNMWSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-8(2)10(7-18)5-12(16-17-15)13-6-11(9(3)4)14(19)20-13/h7-13H,5-6H2,1-4H3/t10-,11+,12?,13+/m1/s1.
What are the key properties of (2S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal?
(2S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal has a molecular weight of 281.36 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal is sourced from PubChem (CID 54509389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).