methyl 1-amino-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate

C12H11F2NO3 — CID 54490985

IUPACmethyl 1-amino-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(N)CC1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H11F2NO3/c1-18-11(17)12(15)5-7(12)10(16)6-2-3-8(13)9(14)4-6/h2-4,7H,5,15H2,1H3
InChIKeyXVRSNEZGKPQMBO-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.04
Rot. Bonds3

About methyl 1-amino-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate

methyl 1-amino-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate (PubChem CID 54490985) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is methyl 1-amino-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate
PubChem CID54490985
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Namemethyl 1-amino-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(N)CC1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H11F2NO3/c1-18-11(17)12(15)5-7(12)10(16)6-2-3-8(13)9(14)4-6/h2-4,7H,5,15H2,1H3
InChIKeyXVRSNEZGKPQMBO-UHFFFAOYSA-N
XLogP1.04
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 1-amino-2-(3-fluorobenzoyl)cyclopropane-1-carboxylate
CID 53634444
Methyl 2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate
CID 53805100
1-Amino-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylic acid
CID 53863312
Methyl 2-(3-fluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 53904358
Methyl 1-benzamido-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate
CID 53925721
Methyl 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 54001860
1-Amino-2-(3-fluorobenzoyl)cyclopropane-1-carboxylic acid
CID 54496453
2,2-Diamino-4-(2-fluorophenyl)-3-methyl-4-oxobutanoic acid
CID 66654927
2-(3-Fluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 70256187
2-(3,4-Difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 70257608
1-O-butyl 3-O-ethyl 2-amino-2-[3-(3-fluorophenyl)-3-oxopropyl]propanedioate
CID 152042114
2-Amino-4-(2,4-difluorophenyl)-2-methyl-4-oxobutanoic acid
CID 152118388

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-amino-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate (CID 54490985) is methyl 1-amino-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-amino-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate is COC(=O)C1(N)CC1C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 1-amino-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate?
The InChIKey is XVRSNEZGKPQMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-18-11(17)12(15)5-7(12)10(16)6-2-3-8(13)9(14)4-6/h2-4,7H,5,15H2,1H3.
What are the key properties of methyl 1-amino-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate?
methyl 1-amino-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate has a molecular weight of 255.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 54490985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).