2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]prop-2-enoic acid

C10H12F3NO3 — CID 167739569

IUPAC2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]prop-2-enoic acid
SMILESC=C(C[C@@H]1CCCN1C(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H12F3NO3/c1-6(8(15)16)5-7-3-2-4-14(7)9(17)10(11,12)13/h7H,1-5H2,(H,15,16)/t7-/m0/s1
InChIKeyYVUKBLFDDAUHRS-ZETCQYMHSA-N
MW251.20 g/mol
LogP1.57
Rot. Bonds3

About 2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]prop-2-enoic acid

2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]prop-2-enoic acid (PubChem CID 167739569) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is 2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]prop-2-enoic acid
PubChem CID167739569
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Name2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]prop-2-enoic acid
SMILESC=C(C[C@@H]1CCCN1C(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H12F3NO3/c1-6(8(15)16)5-7-3-2-4-14(7)9(17)10(11,12)13/h7H,1-5H2,(H,15,16)/t7-/m0/s1
InChIKeyYVUKBLFDDAUHRS-ZETCQYMHSA-N
XLogP1.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]prop-2-enoic acid (CID 167739569) is 2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]prop-2-enoic acid is C=C(C[C@@H]1CCCN1C(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]prop-2-enoic acid?
The InChIKey is YVUKBLFDDAUHRS-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12F3NO3/c1-6(8(15)16)5-7-3-2-4-14(7)9(17)10(11,12)13/h7H,1-5H2,(H,15,16)/t7-/m0/s1.
What are the key properties of 2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]prop-2-enoic acid?
2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]prop-2-enoic acid has a molecular weight of 251.20 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 167739569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).