2,2,2-trifluoroethyl pyrrolidine-3-carboxylate

C7H10F3NO2 — CID 172552234

IUPAC2,2,2-trifluoroethyl pyrrolidine-3-carboxylate
SMILESO=C(OCC(F)(F)F)C1CCNC1
InChIInChI=1S/C7H10F3NO2/c8-7(9,10)4-13-6(12)5-1-2-11-3-5/h5,11H,1-4H2
InChIKeyFIAUZGQEERRDRR-UHFFFAOYSA-N
MW197.16 g/mol
LogP0.70
Rot. Bonds2

About 2,2,2-trifluoroethyl pyrrolidine-3-carboxylate

2,2,2-trifluoroethyl pyrrolidine-3-carboxylate (PubChem CID 172552234) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl pyrrolidine-3-carboxylate
PubChem CID172552234
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name2,2,2-trifluoroethyl pyrrolidine-3-carboxylate
SMILESO=C(OCC(F)(F)F)C1CCNC1
InChIInChI=1S/C7H10F3NO2/c8-7(9,10)4-13-6(12)5-1-2-11-3-5/h5,11H,1-4H2
InChIKeyFIAUZGQEERRDRR-UHFFFAOYSA-N
XLogP0.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl pyrrolidine-3-carboxylate hydrochloride
CID 12896003
rac-methyl (3R,4R)-4-methylpyrrolidine-3-carboxylate
CID 1512689
Methyl (3R,4R)-4-methylpyrrolidine-3-carboxylate
CID 1512690
Methyl 4-methylpyrrolidin-3-carboxylate
CID 5081515
Ethyl pyrrolidine-3-carboxylate
CID 12896002
Methyl pyrrolidine-3-carboxylate hydrochloride
CID 19261352
methyl (3R)-pyrrolidine-3-carboxylate hydrochloride
CID 46907954
ethyl (3R)-pyrrolidine-3-carboxylate hydrochloride
CID 53488453
Methyl 3-fluoropyrrolidine-3-carboxylate hydrochloride
CID 73994692
(3S,4S)-4-(Trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 90424808
Ethyl (3R,4R)-4-(trifluoromethyl)tetrahydro-1H-pyrrole-3-carboxylate
CID 49757527
Methyl Pyrrolidine-3-carboxylate
CID 4114360

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl pyrrolidine-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl pyrrolidine-3-carboxylate (CID 172552234) is 2,2,2-trifluoroethyl pyrrolidine-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl pyrrolidine-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl pyrrolidine-3-carboxylate is O=C(OCC(F)(F)F)C1CCNC1.
What is the InChIKey of 2,2,2-trifluoroethyl pyrrolidine-3-carboxylate?
The InChIKey is FIAUZGQEERRDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO2/c8-7(9,10)4-13-6(12)5-1-2-11-3-5/h5,11H,1-4H2.
What are the key properties of 2,2,2-trifluoroethyl pyrrolidine-3-carboxylate?
2,2,2-trifluoroethyl pyrrolidine-3-carboxylate has a molecular weight of 197.16 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl pyrrolidine-3-carboxylate is sourced from PubChem (CID 172552234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).