ethyl (2R)-1-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolidine-2-carboxylate

C11H18F3NO2 — CID 99604248

IUPACethyl (2R)-1-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCN1[C@@H](C)CC(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-3-17-10(16)9-5-4-6-15(9)8(2)7-11(12,13)14/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeySORVPRIZUMDVOE-DTWKUNHWSA-N
MW253.26 g/mol
LogP2.35
Rot. Bonds4

About ethyl (2R)-1-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolidine-2-carboxylate

ethyl (2R)-1-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolidine-2-carboxylate (PubChem CID 99604248) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is ethyl (2R)-1-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolidine-2-carboxylate
PubChem CID99604248
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Nameethyl (2R)-1-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCN1[C@@H](C)CC(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-3-17-10(16)9-5-4-6-15(9)8(2)7-11(12,13)14/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeySORVPRIZUMDVOE-DTWKUNHWSA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolidine-2-carboxylate (CID 99604248) is ethyl (2R)-1-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1CCCN1[C@@H](C)CC(F)(F)F.
What is the InChIKey of ethyl (2R)-1-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolidine-2-carboxylate?
The InChIKey is SORVPRIZUMDVOE-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-3-17-10(16)9-5-4-6-15(9)8(2)7-11(12,13)14/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of ethyl (2R)-1-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolidine-2-carboxylate?
ethyl (2R)-1-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolidine-2-carboxylate has a molecular weight of 253.26 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 99604248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).