2-cyclopropyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid

C9H12F3NO3 — CID 43163059

IUPAC2-cyclopropyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid
SMILESCC(NC(=O)CC(F)(F)F)(C(=O)O)C1CC1
InChIInChI=1S/C9H12F3NO3/c1-8(7(15)16,5-2-3-5)13-6(14)4-9(10,11)12/h5H,2-4H2,1H3,(H,13,14)(H,15,16)
InChIKeyCBSCINHKNYKDQR-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.31
Rot. Bonds4

About 2-cyclopropyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid

2-cyclopropyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid (PubChem CID 43163059) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 2-cyclopropyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid
PubChem CID43163059
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name2-cyclopropyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid
SMILESCC(NC(=O)CC(F)(F)F)(C(=O)O)C1CC1
InChIInChI=1S/C9H12F3NO3/c1-8(7(15)16,5-2-3-5)13-6(14)4-9(10,11)12/h5H,2-4H2,1H3,(H,13,14)(H,15,16)
InChIKeyCBSCINHKNYKDQR-UHFFFAOYSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-Cyclopropyl-2-acetamidopropanoic acid
CID 11137571
2-{[(Tert-butoxy)carbonyl]amino}-2-cyclopropyl-3,3,3-trifluoropropanoic acid
CID 138056660
2-Ethyl-2-((2,2,2-trifluoroacetyl)amino)butanoic acid
CID 79807087
cis-methyl (1S,2S)-1-acetamido-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 101861371
trans-methyl (1S,2R)-1-acetamido-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 101861372
1-(Cyclopropanecarbonylamino)cyclobutane-1-carboxylic acid
CID 81158600
(2S)-2,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 54545300
2,4-Dimethyl-2-(2,2,2-trifluoroacetamido)pentanoic acid
CID 57167489
2-[1-[(2,2-Difluoro-4-methylpentanoyl)amino]cyclopropyl]acetic acid
CID 57700715
2-[(2,2-Difluoro-4-methylpentanoyl)amino]-2-methylpropanoic acid
CID 57700900
2-Cyclopropyl-2-(trifluoroacetamido)propanoic acid
CID 60764112
2-Methyl-2-(trifluoroacetamido)pentanoic acid
CID 60999628

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid (CID 43163059) is 2-cyclopropyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid is CC(NC(=O)CC(F)(F)F)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid?
The InChIKey is CBSCINHKNYKDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-8(7(15)16,5-2-3-5)13-6(14)4-9(10,11)12/h5H,2-4H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-cyclopropyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid?
2-cyclopropyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid has a molecular weight of 239.19 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid is sourced from PubChem (CID 43163059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).