methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-methylcyclopropane-1-carboxylate

C16H18N2O2 — CID 101210188

IUPACmethyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-methylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C)[C@H]1c1cncn1Cc1ccccc1
InChIInChI=1S/C16H18N2O2/c1-11-14(15(11)16(19)20-2)13-8-17-10-18(13)9-12-6-4-3-5-7-12/h3-8,10-11,14-15H,9H2,1-2H3/t11-,14-,15-/m0/s1
InChIKeyGVNBVOBWPNAACT-CQDKDKBSSA-N
MW270.33 g/mol
LogP2.45
Rot. Bonds4

About methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-methylcyclopropane-1-carboxylate

methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-methylcyclopropane-1-carboxylate (PubChem CID 101210188) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-methylcyclopropane-1-carboxylate
PubChem CID101210188
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Namemethyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-methylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C)[C@H]1c1cncn1Cc1ccccc1
InChIInChI=1S/C16H18N2O2/c1-11-14(15(11)16(19)20-2)13-8-17-10-18(13)9-12-6-4-3-5-7-12/h3-8,10-11,14-15H,9H2,1-2H3/t11-,14-,15-/m0/s1
InChIKeyGVNBVOBWPNAACT-CQDKDKBSSA-N
XLogP2.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-phenylcyclopropane-1-carboxylate
CID 101210186
trans-methyl (1S,2S)-2-[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]cyclopropane-1-carboxylate
CID 139468851
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
3-benzylimidazole-4-carboxylic acid;hydrochloride
CID 140831521
methyl (2R,3S,4R)-1-benzyl-4-hydroxy-2-methylpiperidine-3-carboxylate
CID 129407469
(3-benzylimidazol-4-yl) prop-2-enoate
CID 174275892
methyl 3-(pyridin-3-ylmethyl)imidazole-4-carboxylate
CID 24828316
dimethyl (5S,6R,7R,7aS)-1-benzyl-6-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 10664319
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl 1-benzyl-2-deuteriopyrrolidine-2-carboxylate
CID 132570943
1-benzyl-3-(3-benzylimidazol-4-yl)piperazine
CID 134851631
2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid
CID 59101013

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-methylcyclopropane-1-carboxylate?
The IUPAC name of methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-methylcyclopropane-1-carboxylate (CID 101210188) is methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-methylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-methylcyclopropane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-methylcyclopropane-1-carboxylate is COC(=O)[C@H]1[C@@H](C)[C@H]1c1cncn1Cc1ccccc1.
What is the InChIKey of methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-methylcyclopropane-1-carboxylate?
The InChIKey is GVNBVOBWPNAACT-CQDKDKBSSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-14(15(11)16(19)20-2)13-8-17-10-18(13)9-12-6-4-3-5-7-12/h3-8,10-11,14-15H,9H2,1-2H3/t11-,14-,15-/m0/s1.
What are the key properties of methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-methylcyclopropane-1-carboxylate?
methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-methylcyclopropane-1-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 101210188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).