(3S)-4-(1H-imidazol-5-yl)-3-methoxybutan-2-one

C8H12N2O2 — CID 59664696

IUPAC(3S)-4-(1H-imidazol-5-yl)-3-methoxybutan-2-one
SMILESCO[C@@H](Cc1cnc[nH]1)C(C)=O
InChIInChI=1S/C8H12N2O2/c1-6(11)8(12-2)3-7-4-9-5-10-7/h4-5,8H,3H2,1-2H3,(H,9,10)/t8-/m0/s1
InChIKeyHQWZHQGKGFKERK-QMMMGPOBSA-N
MW168.20 g/mol
LogP0.56
Rot. Bonds4

About (3S)-4-(1H-imidazol-5-yl)-3-methoxybutan-2-one

(3S)-4-(1H-imidazol-5-yl)-3-methoxybutan-2-one (PubChem CID 59664696) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is (3S)-4-(1H-imidazol-5-yl)-3-methoxybutan-2-one.

Molecular Properties

Compound Name(3S)-4-(1H-imidazol-5-yl)-3-methoxybutan-2-one
PubChem CID59664696
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name(3S)-4-(1H-imidazol-5-yl)-3-methoxybutan-2-one
SMILESCO[C@@H](Cc1cnc[nH]1)C(C)=O
InChIInChI=1S/C8H12N2O2/c1-6(11)8(12-2)3-7-4-9-5-10-7/h4-5,8H,3H2,1-2H3,(H,9,10)/t8-/m0/s1
InChIKeyHQWZHQGKGFKERK-QMMMGPOBSA-N
XLogP0.56
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(1H-imidazol-5-yl)-3-methoxybutan-2-one?
The IUPAC name of (3S)-4-(1H-imidazol-5-yl)-3-methoxybutan-2-one (CID 59664696) is (3S)-4-(1H-imidazol-5-yl)-3-methoxybutan-2-one.
What is the SMILES notation for (3S)-4-(1H-imidazol-5-yl)-3-methoxybutan-2-one?
The canonical SMILES for (3S)-4-(1H-imidazol-5-yl)-3-methoxybutan-2-one is CO[C@@H](Cc1cnc[nH]1)C(C)=O.
What is the InChIKey of (3S)-4-(1H-imidazol-5-yl)-3-methoxybutan-2-one?
The InChIKey is HQWZHQGKGFKERK-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6(11)8(12-2)3-7-4-9-5-10-7/h4-5,8H,3H2,1-2H3,(H,9,10)/t8-/m0/s1.
What are the key properties of (3S)-4-(1H-imidazol-5-yl)-3-methoxybutan-2-one?
(3S)-4-(1H-imidazol-5-yl)-3-methoxybutan-2-one has a molecular weight of 168.20 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(1H-imidazol-5-yl)-3-methoxybutan-2-one is sourced from PubChem (CID 59664696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).