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

C13H14F2N2O3 — CID 115451560

IUPAC1-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCc1ccc(F)cc1F)NCC1(C(=O)O)CC1
InChIInChI=1S/C13H14F2N2O3/c14-9-2-1-8(10(15)5-9)6-16-12(20)17-7-13(3-4-13)11(18)19/h1-2,5H,3-4,6-7H2,(H,18,19)(H2,16,17,20)
InChIKeyINWRZMDWMUVZNH-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.63
Rot. Bonds5

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

1-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115451560) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is 1-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115451560
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Name1-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCc1ccc(F)cc1F)NCC1(C(=O)O)CC1
InChIInChI=1S/C13H14F2N2O3/c14-9-2-1-8(10(15)5-9)6-16-12(20)17-7-13(3-4-13)11(18)19/h1-2,5H,3-4,6-7H2,(H,18,19)(H2,16,17,20)
InChIKeyINWRZMDWMUVZNH-UHFFFAOYSA-N
XLogP1.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450080
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
N-[(2,4-difluorophenyl)methyl]-1-(methylaminomethyl)cyclobutane-1-carboxamide
CID 115183711
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311970
1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312396
4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839612
(2S)-4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839613
1-amino-N-[(2,4-difluorophenyl)methyl]cyclohexane-1-carboxamide
CID 62228717
2-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65222000
3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid
CID 62228725
4-[(2,4-difluorophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002036
(2S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62227773

Frequently Asked Questions

What is the IUPAC name of 1-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid (CID 115451560) is 1-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid is O=C(NCc1ccc(F)cc1F)NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is INWRZMDWMUVZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c14-9-2-1-8(10(15)5-9)6-16-12(20)17-7-13(3-4-13)11(18)19/h1-2,5H,3-4,6-7H2,(H,18,19)(H2,16,17,20).
What are the key properties of 1-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 284.26 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115451560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).