trans-methyl (1S,2S)-2-[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]cyclopropane-1-carboxylate

C16H18N2O3 — CID 139468851

IUPACtrans-methyl (1S,2S)-2-[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1c1cncn1Cc1ccc(OC)cc1
InChIInChI=1S/C16H18N2O3/c1-20-12-5-3-11(4-6-12)9-18-10-17-8-15(18)13-7-14(13)16(19)21-2/h3-6,8,10,13-14H,7,9H2,1-2H3/t13-,14-/m0/s1
InChIKeyRJEHYPISWUSWRD-KBPBESRZSA-N
MW286.33 g/mol
LogP2.22
Rot. Bonds5

About trans-methyl (1S,2S)-2-[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]cyclopropane-1-carboxylate

trans-methyl (1S,2S)-2-[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]cyclopropane-1-carboxylate (PubChem CID 139468851) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]cyclopropane-1-carboxylate
PubChem CID139468851
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Nametrans-methyl (1S,2S)-2-[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1c1cncn1Cc1ccc(OC)cc1
InChIInChI=1S/C16H18N2O3/c1-20-12-5-3-11(4-6-12)9-18-10-17-8-15(18)13-7-14(13)16(19)21-2/h3-6,8,10,13-14H,7,9H2,1-2H3/t13-,14-/m0/s1
InChIKeyRJEHYPISWUSWRD-KBPBESRZSA-N
XLogP2.22
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-methoxyphenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104941677
1-[(4-methoxyphenyl)methyl]-5-pyrrolidin-2-ylimidazole
CID 114702895
2-[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]-6-methylpiperidine
CID 114716493
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
methyl (6S)-5-(2-methoxyacetyl)-3-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 26745461
N-tert-butyl-7-[(4-methoxyphenyl)methyl]-5,6-dioxo-8H-imidazo[1,5-a]pyrazine-8-carboxamide
CID 71162173
1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-5-carbonyl chloride
CID 165343915
methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 113219904
methyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 73013256
dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate
CID 10616838
trans-methyl (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate
CID 118994202
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]cyclopropane-1-carboxylate (CID 139468851) is trans-methyl (1S,2S)-2-[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]cyclopropane-1-carboxylate is COC(=O)[C@H]1C[C@@H]1c1cncn1Cc1ccc(OC)cc1.
What is the InChIKey of trans-methyl (1S,2S)-2-[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]cyclopropane-1-carboxylate?
The InChIKey is RJEHYPISWUSWRD-KBPBESRZSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-20-12-5-3-11(4-6-12)9-18-10-17-8-15(18)13-7-14(13)16(19)21-2/h3-6,8,10,13-14H,7,9H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]cyclopropane-1-carboxylate?
trans-methyl (1S,2S)-2-[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]cyclopropane-1-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 139468851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).