2-[(carbamoylamino)methyl]-3,3,3-trifluoropropanoic acid

C5H7F3N2O3 — CID 13313788

IUPAC2-[(carbamoylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESNC(=O)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C5H7F3N2O3/c6-5(7,8)2(3(11)12)1-10-4(9)13/h2H,1H2,(H,11,12)(H3,9,10,13)
InChIKeyRLBKTFPAUMCUHH-UHFFFAOYSA-N
MW200.12 g/mol
LogP-0.08
Rot. Bonds3

About 2-[(carbamoylamino)methyl]-3,3,3-trifluoropropanoic acid

2-[(carbamoylamino)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 13313788) has the molecular formula C5H7F3N2O3 and a molecular weight of 200.12 g/mol. Its IUPAC name is 2-[(carbamoylamino)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(carbamoylamino)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID13313788
Molecular FormulaC5H7F3N2O3
Molecular Weight200.12 g/mol
Exact Mass200.04
IUPAC Name2-[(carbamoylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESNC(=O)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C5H7F3N2O3/c6-5(7,8)2(3(11)12)1-10-4(9)13/h2H,1H2,(H,11,12)(H3,9,10,13)
InChIKeyRLBKTFPAUMCUHH-UHFFFAOYSA-N
XLogP-0.08
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.12
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-carbamoyl-beta-alanine
CID 111
beta-Ureidoisobutyric acid
CID 160663
(2s)-3-(Carbamoylamino)-2-Methylpropanoic Acid
CID 88558720
alpha-Fluoro-beta-ureidopropionic acid
CID 151244
(R)-3-Ureidoisobutyrate
CID 55289370
beta-Fluoro-betaureido-propionic acid
CID 53429071
Fluoroureidopropionic acid
CID 161771
3-[(1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl)carbamoylamino]propanoic acid
CID 172003513
1-(2-Hydroxycarbonyl-3,3,3-trifluoropropyl)-3-methylurea
CID 13313791
3,3,3-Trifluoro-2-[[methyl(methylcarbamoyl)amino]methyl]propanoic acid
CID 23326889
2-[(Ethylcarbamoylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 23326893
2-[[Carbamoyl(methyl)amino]methyl]-3,3,3-trifluoropropanoic acid
CID 23326901

Frequently Asked Questions

What is the IUPAC name of 2-[(carbamoylamino)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(carbamoylamino)methyl]-3,3,3-trifluoropropanoic acid (CID 13313788) is 2-[(carbamoylamino)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(carbamoylamino)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(carbamoylamino)methyl]-3,3,3-trifluoropropanoic acid is NC(=O)NCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(carbamoylamino)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is RLBKTFPAUMCUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N2O3/c6-5(7,8)2(3(11)12)1-10-4(9)13/h2H,1H2,(H,11,12)(H3,9,10,13).
What are the key properties of 2-[(carbamoylamino)methyl]-3,3,3-trifluoropropanoic acid?
2-[(carbamoylamino)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 200.12 g/mol, XLogP of -0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(carbamoylamino)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 13313788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).