2-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]butanoic acid

C10H15F3N2O3 — CID 114159445

IUPAC2-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NC1(C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C10H15F3N2O3/c1-2-6(7(16)17)5-14-8(18)15-9(3-4-9)10(11,12)13/h6H,2-5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeySOYQASPBHKWPBS-UHFFFAOYSA-N
MW268.23 g/mol
LogP1.49
Rot. Bonds5

About 2-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]butanoic acid

2-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]butanoic acid (PubChem CID 114159445) has the molecular formula C10H15F3N2O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]butanoic acid
PubChem CID114159445
Molecular FormulaC10H15F3N2O3
Molecular Weight268.23 g/mol
Exact Mass268.10
IUPAC Name2-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NC1(C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C10H15F3N2O3/c1-2-6(7(16)17)5-14-8(18)15-9(3-4-9)10(11,12)13/h6H,2-5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeySOYQASPBHKWPBS-UHFFFAOYSA-N
XLogP1.49
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-{[(1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl)carbamoyl]amino}butanoic acid
CID 659749
1-(2-Hydroxycarbonyl-3,3,3-trifluoropropyl)-3-methylurea
CID 13313791
2-[(Ethylcarbamoylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 23326893
3,3,4,4,4-Pentafluoro-2-[(methylcarbamoylamino)methyl]butanoic acid
CID 23326902
3,4,4,4-Tetrafluoro-2-[(methylcarbamoylamino)methyl]-3-(trifluoromethyl)butanoic acid
CID 23326908
3-[[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009709
3-(2,2,2-Trifluoroethylcarbamoylamino)butanoic acid
CID 61183972
3-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 61206244
3-[[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62668852
2-Methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
CID 62669013
2-Methyl-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 62671162
3-(3,3,3-Trifluoropropylcarbamoylamino)butanoic acid
CID 63227689

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]butanoic acid (CID 114159445) is 2-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]butanoic acid is CCC(CNC(=O)NC1(C(F)(F)F)CC1)C(=O)O.
What is the InChIKey of 2-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]butanoic acid?
The InChIKey is SOYQASPBHKWPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O3/c1-2-6(7(16)17)5-14-8(18)15-9(3-4-9)10(11,12)13/h6H,2-5H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]butanoic acid?
2-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]butanoic acid has a molecular weight of 268.23 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 114159445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).