1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid

C12H12F2N2O3 — CID 115450080

IUPAC1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C12H12F2N2O3/c13-7-1-2-9(8(14)5-7)16-11(19)15-6-12(3-4-12)10(17)18/h1-2,5H,3-4,6H2,(H,17,18)(H2,15,16,19)
InChIKeyLNBUJOCZYVRAGR-UHFFFAOYSA-N
MW270.23 g/mol
LogP1.95
Rot. Bonds4

About 1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid

1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115450080) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.23 g/mol. Its IUPAC name is 1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115450080
Molecular FormulaC12H12F2N2O3
Molecular Weight270.23 g/mol
Exact Mass270.08
IUPAC Name1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C12H12F2N2O3/c13-7-1-2-9(8(14)5-7)16-11(19)15-6-12(3-4-12)10(17)18/h1-2,5H,3-4,6H2,(H,17,18)(H2,15,16,19)
InChIKeyLNBUJOCZYVRAGR-UHFFFAOYSA-N
XLogP1.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312396
1-[[(4-fluoro-2-iodophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434445
1-(2,4-difluorophenyl)-3-[[1-(hydroxymethyl)cyclohexyl]methyl]urea
CID 115683139
1-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451560
1-(2,4-difluorophenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 61238526
1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 107628973
2-[1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclobutyl]acetic acid
CID 81165102
1-[(1-aminocyclohexyl)methyl]-3-(2,4-difluorophenyl)urea
CID 61298666
1-[[(2,3,4-trifluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446301
1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 107593195
1-(2,4-difluorophenyl)-3-(5-hydroxypentyl)urea
CID 107302722
1-(2,4-difluorophenyl)-3-(6-hydroxyhexyl)urea
CID 103918695

Frequently Asked Questions

What is the IUPAC name of 1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid (CID 115450080) is 1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid is O=C(NCC1(C(=O)O)CC1)Nc1ccc(F)cc1F.
What is the InChIKey of 1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is LNBUJOCZYVRAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c13-7-1-2-9(8(14)5-7)16-11(19)15-6-12(3-4-12)10(17)18/h1-2,5H,3-4,6H2,(H,17,18)(H2,15,16,19).
What are the key properties of 1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 270.23 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115450080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).