methyl 2-[(2S)-butan-2-yl]-1H-imidazole-5-carboxylate

C9H14N2O2 — CID 54051746

IUPACmethyl 2-[(2S)-butan-2-yl]-1H-imidazole-5-carboxylate
SMILESCC[C@H](C)c1ncc(C(=O)OC)[nH]1
InChIInChI=1S/C9H14N2O2/c1-4-6(2)8-10-5-7(11-8)9(12)13-3/h5-6H,4H2,1-3H3,(H,10,11)/t6-/m0/s1
InChIKeyLTJDHXIJQLHRTF-LURJTMIESA-N
MW182.22 g/mol
LogP1.71
Rot. Bonds3

About methyl 2-[(2S)-butan-2-yl]-1H-imidazole-5-carboxylate

methyl 2-[(2S)-butan-2-yl]-1H-imidazole-5-carboxylate (PubChem CID 54051746) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 2-[(2S)-butan-2-yl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-butan-2-yl]-1H-imidazole-5-carboxylate
PubChem CID54051746
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namemethyl 2-[(2S)-butan-2-yl]-1H-imidazole-5-carboxylate
SMILESCC[C@H](C)c1ncc(C(=O)OC)[nH]1
InChIInChI=1S/C9H14N2O2/c1-4-6(2)8-10-5-7(11-8)9(12)13-3/h5-6H,4H2,1-3H3,(H,10,11)/t6-/m0/s1
InChIKeyLTJDHXIJQLHRTF-LURJTMIESA-N
XLogP1.71
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(1-methoxypropyl)-1H-imidazole-5-carboxylate
CID 116730510
methyl 2-(1-amino-2-methylpropyl)-1H-imidazole-5-carboxylate
CID 18934649
methyl 2-(propoxymethyl)-1H-imidazole-5-carboxylate
CID 62250995
methyl 2-(ethylsulfanylmethyl)-1H-imidazole-5-carboxylate
CID 65127873
methyl 2-(2,2-dimethylpropyl)-1H-imidazole-5-carboxylate
CID 63891750
methyl 2-(2-methylpropylsulfanylmethyl)-1H-imidazole-5-carboxylate
CID 65137557
methyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate
CID 62331146
methyl 2-[(3,4-dimethylphenyl)methyl]-1H-imidazole-5-carboxylate
CID 62904204
methyl 2-[(2,6-dichlorophenyl)methyl]-1H-imidazole-5-carboxylate
CID 58958507
methyl 2-(5-bromo-2-pyridinyl)-1H-imidazole-5-carboxylate
CID 91048260
methyl 2-(3,4-dichlorophenyl)-1H-imidazole-5-carboxylate
CID 55050816
methyl 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carboxylate
CID 66097402

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-butan-2-yl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-[(2S)-butan-2-yl]-1H-imidazole-5-carboxylate (CID 54051746) is methyl 2-[(2S)-butan-2-yl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-butan-2-yl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2S)-butan-2-yl]-1H-imidazole-5-carboxylate is CC[C@H](C)c1ncc(C(=O)OC)[nH]1.
What is the InChIKey of methyl 2-[(2S)-butan-2-yl]-1H-imidazole-5-carboxylate?
The InChIKey is LTJDHXIJQLHRTF-LURJTMIESA-N. The full InChI is InChI=1S/C9H14N2O2/c1-4-6(2)8-10-5-7(11-8)9(12)13-3/h5-6H,4H2,1-3H3,(H,10,11)/t6-/m0/s1.
What are the key properties of methyl 2-[(2S)-butan-2-yl]-1H-imidazole-5-carboxylate?
methyl 2-[(2S)-butan-2-yl]-1H-imidazole-5-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-butan-2-yl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 54051746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).