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

C21H20N2O2 — CID 101210186

IUPACmethyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccccc2)[C@H]1c1cncn1Cc1ccccc1
InChIInChI=1S/C21H20N2O2/c1-25-21(24)20-18(16-10-6-3-7-11-16)19(20)17-12-22-14-23(17)13-15-8-4-2-5-9-15/h2-12,14,18-20H,13H2,1H3/t18-,19+,20-/m0/s1
InChIKeyOOZAWGIDQZBKOJ-ZCNNSNEGSA-N
MW332.40 g/mol
LogP3.60
Rot. Bonds5

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

methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-phenylcyclopropane-1-carboxylate (PubChem CID 101210186) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-phenylcyclopropane-1-carboxylate
PubChem CID101210186
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Namemethyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccccc2)[C@H]1c1cncn1Cc1ccccc1
InChIInChI=1S/C21H20N2O2/c1-25-21(24)20-18(16-10-6-3-7-11-16)19(20)17-12-22-14-23(17)13-15-8-4-2-5-9-15/h2-12,14,18-20H,13H2,1H3/t18-,19+,20-/m0/s1
InChIKeyOOZAWGIDQZBKOJ-ZCNNSNEGSA-N
XLogP3.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-methylcyclopropane-1-carboxylate
CID 101210188
trans-methyl (1S,2S)-2-[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]cyclopropane-1-carboxylate
CID 139468851
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 6921319
methyl 2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxylate
CID 142718711
3-benzylimidazole-4-carboxylic acid;hydrochloride
CID 140831521
(3-benzylimidazol-4-yl) prop-2-enoate
CID 174275892
ethyl (1R,2R,3R)-2-(5-chloro-3-pyridinyl)-3-phenylcyclopropane-1-carboxylate
CID 86721177
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
methyl (1R,2R,3R)-2-[4-(3,3-dimethylazetidin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylate
CID 90198457
methyl 3-(morpholine-4-carbonyl)-2,4-diphenylcyclobutane-1-carboxylate
CID 646595

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-phenylcyclopropane-1-carboxylate?
The IUPAC name of methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-phenylcyclopropane-1-carboxylate (CID 101210186) is methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-phenylcyclopropane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-phenylcyclopropane-1-carboxylate is COC(=O)[C@H]1[C@@H](c2ccccc2)[C@H]1c1cncn1Cc1ccccc1.
What is the InChIKey of methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-phenylcyclopropane-1-carboxylate?
The InChIKey is OOZAWGIDQZBKOJ-ZCNNSNEGSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-25-21(24)20-18(16-10-6-3-7-11-16)19(20)17-12-22-14-23(17)13-15-8-4-2-5-9-15/h2-12,14,18-20H,13H2,1H3/t18-,19+,20-/m0/s1.
What are the key properties of methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-phenylcyclopropane-1-carboxylate?
methyl (1S,2R,3S)-2-(3-benzylimidazol-4-yl)-3-phenylcyclopropane-1-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 3.60, 5 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-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 101210186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).