3-(1H-imidazol-5-yl)propyl 3,3-dimethylbutanoate

C12H20N2O2 — CID 10922164

IUPAC3-(1H-imidazol-5-yl)propyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCCCc1cnc[nH]1
InChIInChI=1S/C12H20N2O2/c1-12(2,3)7-11(15)16-6-4-5-10-8-13-9-14-10/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeyFHGYXKQBKUMEMY-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.32
Rot. Bonds5

About 3-(1H-imidazol-5-yl)propyl 3,3-dimethylbutanoate

3-(1H-imidazol-5-yl)propyl 3,3-dimethylbutanoate (PubChem CID 10922164) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl 3,3-dimethylbutanoate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl 3,3-dimethylbutanoate
PubChem CID10922164
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-(1H-imidazol-5-yl)propyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCCCc1cnc[nH]1
InChIInChI=1S/C12H20N2O2/c1-12(2,3)7-11(15)16-6-4-5-10-8-13-9-14-10/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeyFHGYXKQBKUMEMY-UHFFFAOYSA-N
XLogP2.32
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1H-Imidazole-5-propanoic acid
CID 70630
(2S)-2-ammonio-3-(1H-imidazol-4-yl)propanoate
CID 6971009
L-Histidine, methyl ester
CID 92893
Fub 465
CID 9989449
CID 3651426
CID 3651426
(2R)-2-ammonio-3-(1H-imidazol-4-yl)propanoate
CID 6971048
(R)-Methyl 2-amino-3-(1H-imidazol-4-yl)propanoate hydrochloride
CID 12658395
(R)-3-(1H-imidazol-4-yl)propyl sec-butylcarbamate
CID 10680721
Methyl 3-(1H-Imidazol-5-Yl)Propanoate
CID 565491
Copper histidine
CID 3081579
(2S)-3-(1H-imidazol-4-yl)-2-(methylazaniumyl)propanoate
CID 6971273
(S)-3-(1H-imidazol-4-yl)propyl sec-butylcarbamate
CID 10489384

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl 3,3-dimethylbutanoate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl 3,3-dimethylbutanoate (CID 10922164) is 3-(1H-imidazol-5-yl)propyl 3,3-dimethylbutanoate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl 3,3-dimethylbutanoate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl 3,3-dimethylbutanoate?
The InChIKey is FHGYXKQBKUMEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-12(2,3)7-11(15)16-6-4-5-10-8-13-9-14-10/h8-9H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 3-(1H-imidazol-5-yl)propyl 3,3-dimethylbutanoate?
3-(1H-imidazol-5-yl)propyl 3,3-dimethylbutanoate has a molecular weight of 224.30 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl 3,3-dimethylbutanoate is sourced from PubChem (CID 10922164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).