methyl 2-[[(1R,2S)-2-(2-fluorophenyl)cyclopropanecarbonyl]amino]-4,5-dimethoxybenzoate

C20H20FNO5 — CID 97184245

IUPACmethyl 2-[[(1R,2S)-2-(2-fluorophenyl)cyclopropanecarbonyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1F
InChIInChI=1S/C20H20FNO5/c1-25-17-9-14(20(24)27-3)16(10-18(17)26-2)22-19(23)13-8-12(13)11-6-4-5-7-15(11)21/h4-7,9-10,12-13H,8H2,1-3H3,(H,22,23)/t12-,13-/m1/s1
InChIKeyDICJAUMVYSQNEC-CHWSQXEVSA-N
MW373.38 g/mol
LogP3.37
Rot. Bonds6

About methyl 2-[[(1R,2S)-2-(2-fluorophenyl)cyclopropanecarbonyl]amino]-4,5-dimethoxybenzoate

methyl 2-[[(1R,2S)-2-(2-fluorophenyl)cyclopropanecarbonyl]amino]-4,5-dimethoxybenzoate (PubChem CID 97184245) has the molecular formula C20H20FNO5 and a molecular weight of 373.38 g/mol. Its IUPAC name is methyl 2-[[(1R,2S)-2-(2-fluorophenyl)cyclopropanecarbonyl]amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[(1R,2S)-2-(2-fluorophenyl)cyclopropanecarbonyl]amino]-4,5-dimethoxybenzoate
PubChem CID97184245
Molecular FormulaC20H20FNO5
Molecular Weight373.38 g/mol
Exact Mass373.13
IUPAC Namemethyl 2-[[(1R,2S)-2-(2-fluorophenyl)cyclopropanecarbonyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1F
InChIInChI=1S/C20H20FNO5/c1-25-17-9-14(20(24)27-3)16(10-18(17)26-2)22-19(23)13-8-12(13)11-6-4-5-7-15(11)21/h4-7,9-10,12-13H,8H2,1-3H3,(H,22,23)/t12-,13-/m1/s1
InChIKeyDICJAUMVYSQNEC-CHWSQXEVSA-N
XLogP3.37
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-(difluoromethoxy)-5-methoxybenzoate
CID 55520233
trans-(1S,2S)-2-(2-fluorophenyl)-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide
CID 41036811
methyl 4-fluoro-5-methoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
CID 138013256
N-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 55584408
methyl 2-[[(1R,2S)-2-(2-fluorophenyl)cyclopropanecarbonyl]amino]pyridine-4-carboxylate
CID 96547768
N-(2-chlorophenyl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 134055525
2-(2-fluorophenyl)-N-(3-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)cyclopropane-1-carboxamide
CID 86955889
2-(2-fluorophenyl)-N-naphthalen-1-ylcyclopropane-1-carboxamide
CID 134009901
trans-(1S,2S)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 97184258
trans-(1R,2R)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 97184259
cis-(1S,2R)-N-ethoxy-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 52544721
dimethyl 2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]benzene-1,4-dicarboxylate
CID 1010270

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,2S)-2-(2-fluorophenyl)cyclopropanecarbonyl]amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[[(1R,2S)-2-(2-fluorophenyl)cyclopropanecarbonyl]amino]-4,5-dimethoxybenzoate (CID 97184245) is methyl 2-[[(1R,2S)-2-(2-fluorophenyl)cyclopropanecarbonyl]amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[[(1R,2S)-2-(2-fluorophenyl)cyclopropanecarbonyl]amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[[(1R,2S)-2-(2-fluorophenyl)cyclopropanecarbonyl]amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1F.
What is the InChIKey of methyl 2-[[(1R,2S)-2-(2-fluorophenyl)cyclopropanecarbonyl]amino]-4,5-dimethoxybenzoate?
The InChIKey is DICJAUMVYSQNEC-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H20FNO5/c1-25-17-9-14(20(24)27-3)16(10-18(17)26-2)22-19(23)13-8-12(13)11-6-4-5-7-15(11)21/h4-7,9-10,12-13H,8H2,1-3H3,(H,22,23)/t12-,13-/m1/s1.
What are the key properties of methyl 2-[[(1R,2S)-2-(2-fluorophenyl)cyclopropanecarbonyl]amino]-4,5-dimethoxybenzoate?
methyl 2-[[(1R,2S)-2-(2-fluorophenyl)cyclopropanecarbonyl]amino]-4,5-dimethoxybenzoate has a molecular weight of 373.38 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R,2S)-2-(2-fluorophenyl)cyclopropanecarbonyl]amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 97184245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).