propan-2-yl 6-azido-5-methoxy-3-oxohexanoate

C10H17N3O4 — CID 11459174

IUPACpropan-2-yl 6-azido-5-methoxy-3-oxohexanoate
SMILESCOC(CN=[N+]=[N-])CC(=O)CC(=O)OC(C)C
InChIInChI=1S/C10H17N3O4/c1-7(2)17-10(15)5-8(14)4-9(16-3)6-12-13-11/h7,9H,4-6H2,1-3H3
InChIKeyKLLSUUSFPZZRGV-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.61
Rot. Bonds8

About propan-2-yl 6-azido-5-methoxy-3-oxohexanoate

propan-2-yl 6-azido-5-methoxy-3-oxohexanoate (PubChem CID 11459174) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is propan-2-yl 6-azido-5-methoxy-3-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl 6-azido-5-methoxy-3-oxohexanoate
PubChem CID11459174
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Namepropan-2-yl 6-azido-5-methoxy-3-oxohexanoate
SMILESCOC(CN=[N+]=[N-])CC(=O)CC(=O)OC(C)C
InChIInChI=1S/C10H17N3O4/c1-7(2)17-10(15)5-8(14)4-9(16-3)6-12-13-11/h7,9H,4-6H2,1-3H3
InChIKeyKLLSUUSFPZZRGV-UHFFFAOYSA-N
XLogP1.61
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

6-azido-5-methoxy-1-phenylhexane-1,3-dione
CID 11207708
ethyl 4-azido-3-hydroxybutanoate
CID 14685344
ethyl (3S)-4-azido-3-hydroxybutanoate
CID 10888398
dipropan-2-yl 2-methoxybutanedioate
CID 139989231
propan-2-yl 5-hydroxy-7-nitro-3-oxohept-6-enoate
CID 174792591
N-(3-azido-2-propan-2-yloxypropyl)methanesulfonamide
CID 121481121
(2R)-3-azido-2-methylpropanoic acid
CID 13116883
propan-2-yl 3-azido-3,3-difluoropropanoate
CID 14616846
azidomethyl 3-methylbutanoate
CID 152605157
1-azido-4,5,6-trihydroxy-2-methoxyhexan-3-one
CID 54353674
methyl 3-azido-2-(butan-2-ylamino)propanoate
CID 66427531
1-azido-3-methylpentan-2-ol
CID 116691796

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-azido-5-methoxy-3-oxohexanoate?
The IUPAC name of propan-2-yl 6-azido-5-methoxy-3-oxohexanoate (CID 11459174) is propan-2-yl 6-azido-5-methoxy-3-oxohexanoate.
What is the SMILES notation for propan-2-yl 6-azido-5-methoxy-3-oxohexanoate?
The canonical SMILES for propan-2-yl 6-azido-5-methoxy-3-oxohexanoate is COC(CN=[N+]=[N-])CC(=O)CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 6-azido-5-methoxy-3-oxohexanoate?
The InChIKey is KLLSUUSFPZZRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-7(2)17-10(15)5-8(14)4-9(16-3)6-12-13-11/h7,9H,4-6H2,1-3H3.
What are the key properties of propan-2-yl 6-azido-5-methoxy-3-oxohexanoate?
propan-2-yl 6-azido-5-methoxy-3-oxohexanoate has a molecular weight of 243.26 g/mol, XLogP of 1.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-azido-5-methoxy-3-oxohexanoate is sourced from PubChem (CID 11459174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).