(3S)-4,4,4-trifluoro-3-pyrrolidin-2-ylbutanoic acid

C8H12F3NO2 — CID 134964498

IUPAC(3S)-4,4,4-trifluoro-3-pyrrolidin-2-ylbutanoic acid
SMILESO=C(O)C[C@@H](C1CCCN1)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c9-8(10,11)5(4-7(13)14)6-2-1-3-12-6/h5-6,12H,1-4H2,(H,13,14)/t5-,6?/m0/s1
InChIKeyLUGSXDZLMQJSGM-ZBHICJROSA-N
MW211.18 g/mol
LogP1.39
Rot. Bonds3

About (3S)-4,4,4-trifluoro-3-pyrrolidin-2-ylbutanoic acid

(3S)-4,4,4-trifluoro-3-pyrrolidin-2-ylbutanoic acid (PubChem CID 134964498) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-pyrrolidin-2-ylbutanoic acid.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-pyrrolidin-2-ylbutanoic acid
PubChem CID134964498
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name(3S)-4,4,4-trifluoro-3-pyrrolidin-2-ylbutanoic acid
SMILESO=C(O)C[C@@H](C1CCCN1)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c9-8(10,11)5(4-7(13)14)6-2-1-3-12-6/h5-6,12H,1-4H2,(H,13,14)/t5-,6?/m0/s1
InChIKeyLUGSXDZLMQJSGM-ZBHICJROSA-N
XLogP1.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-pyrrolidin-2-ylbutanoic acid?
The IUPAC name of (3S)-4,4,4-trifluoro-3-pyrrolidin-2-ylbutanoic acid (CID 134964498) is (3S)-4,4,4-trifluoro-3-pyrrolidin-2-ylbutanoic acid.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-pyrrolidin-2-ylbutanoic acid?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-pyrrolidin-2-ylbutanoic acid is O=C(O)C[C@@H](C1CCCN1)C(F)(F)F.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-pyrrolidin-2-ylbutanoic acid?
The InChIKey is LUGSXDZLMQJSGM-ZBHICJROSA-N. The full InChI is InChI=1S/C8H12F3NO2/c9-8(10,11)5(4-7(13)14)6-2-1-3-12-6/h5-6,12H,1-4H2,(H,13,14)/t5-,6?/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-pyrrolidin-2-ylbutanoic acid?
(3S)-4,4,4-trifluoro-3-pyrrolidin-2-ylbutanoic acid has a molecular weight of 211.18 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-pyrrolidin-2-ylbutanoic acid is sourced from PubChem (CID 134964498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).