ethyl 2-propan-2-ylimidazole-1-carboxylate

C9H14N2O2 — CID 15557002

IUPACethyl 2-propan-2-ylimidazole-1-carboxylate
SMILESCCOC(=O)n1ccnc1C(C)C
InChIInChI=1S/C9H14N2O2/c1-4-13-9(12)11-6-5-10-8(11)7(2)3/h5-7H,4H2,1-3H3
InChIKeyQQRUBXBKADCGAX-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.01
Rot. Bonds2

About ethyl 2-propan-2-ylimidazole-1-carboxylate

ethyl 2-propan-2-ylimidazole-1-carboxylate (PubChem CID 15557002) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 2-propan-2-ylimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-propan-2-ylimidazole-1-carboxylate
PubChem CID15557002
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nameethyl 2-propan-2-ylimidazole-1-carboxylate
SMILESCCOC(=O)n1ccnc1C(C)C
InChIInChI=1S/C9H14N2O2/c1-4-13-9(12)11-6-5-10-8(11)7(2)3/h5-7H,4H2,1-3H3
InChIKeyQQRUBXBKADCGAX-UHFFFAOYSA-N
XLogP2.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-propan-2-ylimidazole-1-carboxylate
CID 59953857
diethyl imidazole-1,2-dicarboxylate
CID 23185165
ethyl 3-chloro-2-oxopyrazine-1-carboxylate
CID 66521756
2-ethylbutyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771691
ethyl 2-amino-2-(1-propan-2-ylimidazol-2-yl)acetate
CID 83439070
ethyl 2-amino-2-methyl-4-(2-propan-2-ylimidazol-1-yl)pentanoate
CID 64704252
N-[[dimethoxy(methyl)silyl]methyl]-2-propan-2-ylimidazole-1-carboxamide
CID 69216651
(3-ethoxyphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66775201
ethyl 3-[1-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoate
CID 110474175
2-methylpropyl 2-[1-(2,6-difluoro-3-methylphenyl)ethyl]imidazole-1-carboxylate
CID 66771583
2-butan-2-ylimidazole-1-carboxylic acid
CID 151800234
2-(2-propan-2-ylimidazol-1-yl)acetohydrazide
CID 63579371

Frequently Asked Questions

What is the IUPAC name of ethyl 2-propan-2-ylimidazole-1-carboxylate?
The IUPAC name of ethyl 2-propan-2-ylimidazole-1-carboxylate (CID 15557002) is ethyl 2-propan-2-ylimidazole-1-carboxylate.
What is the SMILES notation for ethyl 2-propan-2-ylimidazole-1-carboxylate?
The canonical SMILES for ethyl 2-propan-2-ylimidazole-1-carboxylate is CCOC(=O)n1ccnc1C(C)C.
What is the InChIKey of ethyl 2-propan-2-ylimidazole-1-carboxylate?
The InChIKey is QQRUBXBKADCGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-4-13-9(12)11-6-5-10-8(11)7(2)3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-propan-2-ylimidazole-1-carboxylate?
ethyl 2-propan-2-ylimidazole-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-propan-2-ylimidazole-1-carboxylate is sourced from PubChem (CID 15557002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).