trans-(1-benzylimidazol-2-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate

C16H18N2O2 — CID 95608797

IUPACtrans-(1-benzylimidazol-2-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H]1C[C@@H]1C(=O)OCc1nccn1Cc1ccccc1
InChIInChI=1S/C16H18N2O2/c1-12-9-14(12)16(19)20-11-15-17-7-8-18(15)10-13-5-3-2-4-6-13/h2-8,12,14H,9-11H2,1H3/t12-,14-/m0/s1
InChIKeyUNCQQVASTZARMH-JSGCOSHPSA-N
MW270.33 g/mol
LogP2.63
Rot. Bonds5

About trans-(1-benzylimidazol-2-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate

trans-(1-benzylimidazol-2-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 95608797) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is trans-(1-benzylimidazol-2-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1-benzylimidazol-2-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate
PubChem CID95608797
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Nametrans-(1-benzylimidazol-2-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H]1C[C@@H]1C(=O)OCc1nccn1Cc1ccccc1
InChIInChI=1S/C16H18N2O2/c1-12-9-14(12)16(19)20-11-15-17-7-8-18(15)10-13-5-3-2-4-6-13/h2-8,12,14H,9-11H2,1H3/t12-,14-/m0/s1
InChIKeyUNCQQVASTZARMH-JSGCOSHPSA-N
XLogP2.63
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-benzylimidazol-2-yl)methyl (1R)-2,2-dichlorocyclopropane-1-carboxylate
CID 95343836
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CID 78858610
4-[(1-benzylimidazol-2-yl)methoxy]benzamide
CID 38897503
(1-benzylimidazol-2-yl)methyl 3-cyclopentylsulfonylpropanoate
CID 60562892
(1-benzylimidazol-2-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102604059
(1-benzylimidazol-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate
CID 78858486
N-[(1-benzylimidazol-2-yl)methyl]-1-cyclopropylmethanamine
CID 24715628
3-(1-benzylimidazol-2-yl)-2-methylpropanoic acid
CID 84704499
2-(1-benzylimidazol-2-yl)-N,N-dimethylacetamide
CID 54563123
(1-benzylimidazol-2-yl)methanamine;dihydrochloride
CID 13478012
(1R,2S,4S)-N-[(1-benzylimidazol-2-yl)methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98201282
methyl 4-[(1-benzylimidazol-2-yl)methyl]piperazine-1-carboxylate
CID 78900342

Frequently Asked Questions

What is the IUPAC name of trans-(1-benzylimidazol-2-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-(1-benzylimidazol-2-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate (CID 95608797) is trans-(1-benzylimidazol-2-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(1-benzylimidazol-2-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(1-benzylimidazol-2-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate is C[C@H]1C[C@@H]1C(=O)OCc1nccn1Cc1ccccc1.
What is the InChIKey of trans-(1-benzylimidazol-2-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate?
The InChIKey is UNCQQVASTZARMH-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-12-9-14(12)16(19)20-11-15-17-7-8-18(15)10-13-5-3-2-4-6-13/h2-8,12,14H,9-11H2,1H3/t12-,14-/m0/s1.
What are the key properties of trans-(1-benzylimidazol-2-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate?
trans-(1-benzylimidazol-2-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1-benzylimidazol-2-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 95608797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).