tert-butyl (2S)-1-(trifluoromethyl)pyrrolidine-2-carboxylate

C10H16F3NO2 — CID 132585876

IUPACtert-butyl (2S)-1-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(F)(F)F
InChIInChI=1S/C10H16F3NO2/c1-9(2,3)16-8(15)7-5-4-6-14(7)10(11,12)13/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyPWVXIZHHUZUOSZ-ZETCQYMHSA-N
MW239.24 g/mol
LogP2.31
Rot. Bonds1

About tert-butyl (2S)-1-(trifluoromethyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 132585876) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is tert-butyl (2S)-1-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID132585876
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Nametert-butyl (2S)-1-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(F)(F)F
InChIInChI=1S/C10H16F3NO2/c1-9(2,3)16-8(15)7-5-4-6-14(7)10(11,12)13/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyPWVXIZHHUZUOSZ-ZETCQYMHSA-N
XLogP2.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 132585876) is tert-butyl (2S)-1-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(trifluoromethyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-1-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is PWVXIZHHUZUOSZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-9(2,3)16-8(15)7-5-4-6-14(7)10(11,12)13/h7H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(trifluoromethyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 239.24 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 132585876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).