(4-imidazol-1-yl-4-oxobutan-2-yl) carbamate

C8H11N3O3 — CID 175422080

IUPAC(4-imidazol-1-yl-4-oxobutan-2-yl) carbamate
SMILESCC(CC(=O)n1ccnc1)OC(N)=O
InChIInChI=1S/C8H11N3O3/c1-6(14-8(9)13)4-7(12)11-3-2-10-5-11/h2-3,5-6H,4H2,1H3,(H2,9,13)
InChIKeyIVMHFZXIJKHWLI-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.40
Rot. Bonds3

About (4-imidazol-1-yl-4-oxobutan-2-yl) carbamate

(4-imidazol-1-yl-4-oxobutan-2-yl) carbamate (PubChem CID 175422080) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is (4-imidazol-1-yl-4-oxobutan-2-yl) carbamate.

Molecular Properties

Compound Name(4-imidazol-1-yl-4-oxobutan-2-yl) carbamate
PubChem CID175422080
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name(4-imidazol-1-yl-4-oxobutan-2-yl) carbamate
SMILESCC(CC(=O)n1ccnc1)OC(N)=O
InChIInChI=1S/C8H11N3O3/c1-6(14-8(9)13)4-7(12)11-3-2-10-5-11/h2-3,5-6H,4H2,1H3,(H2,9,13)
InChIKeyIVMHFZXIJKHWLI-UHFFFAOYSA-N
XLogP0.40
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4-imidazol-1-yl-4-oxobutan-2-yl) carbamate?
The IUPAC name of (4-imidazol-1-yl-4-oxobutan-2-yl) carbamate (CID 175422080) is (4-imidazol-1-yl-4-oxobutan-2-yl) carbamate.
What is the SMILES notation for (4-imidazol-1-yl-4-oxobutan-2-yl) carbamate?
The canonical SMILES for (4-imidazol-1-yl-4-oxobutan-2-yl) carbamate is CC(CC(=O)n1ccnc1)OC(N)=O.
What is the InChIKey of (4-imidazol-1-yl-4-oxobutan-2-yl) carbamate?
The InChIKey is IVMHFZXIJKHWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-6(14-8(9)13)4-7(12)11-3-2-10-5-11/h2-3,5-6H,4H2,1H3,(H2,9,13).
What are the key properties of (4-imidazol-1-yl-4-oxobutan-2-yl) carbamate?
(4-imidazol-1-yl-4-oxobutan-2-yl) carbamate has a molecular weight of 197.19 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-imidazol-1-yl-4-oxobutan-2-yl) carbamate is sourced from PubChem (CID 175422080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).