1-[[(2,3,4-trifluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid

C13H13F3N2O3 — CID 115446301

IUPAC1-[[(2,3,4-trifluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H13F3N2O3/c14-7-2-3-8(10(16)9(7)15)18-12(21)17-6-13(11(19)20)4-1-5-13/h2-3H,1,4-6H2,(H,19,20)(H2,17,18,21)
InChIKeyXBNVALOMOLXVGE-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.48
Rot. Bonds4

About 1-[[(2,3,4-trifluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid

1-[[(2,3,4-trifluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115446301) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 1-[[(2,3,4-trifluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2,3,4-trifluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115446301
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name1-[[(2,3,4-trifluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H13F3N2O3/c14-7-2-3-8(10(16)9(7)15)18-12(21)17-6-13(11(19)20)4-1-5-13/h2-3H,1,4-6H2,(H,19,20)(H2,17,18,21)
InChIKeyXBNVALOMOLXVGE-UHFFFAOYSA-N
XLogP2.48
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1-hydroxycyclobutyl)methyl]-3-(2,3,4-trifluorophenyl)urea
CID 111437480
1-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]cyclohexane-1-carboxylic acid
CID 24535569
1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450080
1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 107628973
1-[[(4-fluoro-2-iodophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434445
1-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446443
1-[(2,3,4-trifluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61182116
1-[[(2-aminophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436780
1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312396
1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446379
1-[[(2,5-dibromophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446547
1-[[(2-iodophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433938

Frequently Asked Questions

What is the IUPAC name of 1-[[(2,3,4-trifluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(2,3,4-trifluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid (CID 115446301) is 1-[[(2,3,4-trifluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2,3,4-trifluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(2,3,4-trifluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCC1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 1-[[(2,3,4-trifluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is XBNVALOMOLXVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c14-7-2-3-8(10(16)9(7)15)18-12(21)17-6-13(11(19)20)4-1-5-13/h2-3H,1,4-6H2,(H,19,20)(H2,17,18,21).
What are the key properties of 1-[[(2,3,4-trifluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[(2,3,4-trifluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 302.25 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2,3,4-trifluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115446301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).