2-fluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate

C13H21FN2O2 — CID 138552885

IUPAC2-fluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate
SMILESCN1CC=C([C@@H]2CCCN2C(=O)OCCF)CC1
InChIInChI=1S/C13H21FN2O2/c1-15-8-4-11(5-9-15)12-3-2-7-16(12)13(17)18-10-6-14/h4,12H,2-3,5-10H2,1H3/t12-/m0/s1
InChIKeyCTJVJWLWYYFYNJ-LBPRGKRZSA-N
MW256.32 g/mol
LogP1.82
Rot. Bonds3

About 2-fluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate

2-fluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate (PubChem CID 138552885) has the molecular formula C13H21FN2O2 and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-fluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate
PubChem CID138552885
Molecular FormulaC13H21FN2O2
Molecular Weight256.32 g/mol
Exact Mass256.16
IUPAC Name2-fluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate
SMILESCN1CC=C([C@@H]2CCCN2C(=O)OCCF)CC1
InChIInChI=1S/C13H21FN2O2/c1-15-8-4-11(5-9-15)12-3-2-7-16(12)13(17)18-10-6-14/h4,12H,2-3,5-10H2,1H3/t12-/m0/s1
InChIKeyCTJVJWLWYYFYNJ-LBPRGKRZSA-N
XLogP1.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 556818
Tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 118008373
2,2,2-trifluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate
CID 130357112
2,2,2-Trifluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 137444289
Ethane;2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 145332357
tert-butyl (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 153386764
Tert-butyl 2-(cyclopropen-1-yl)-3-fluoropyrrolidine-1-carboxylate
CID 167164802
N-Ethoxycarbonyl-7-azabicyclo(2,2,1)hept-2-ene
CID 534131
Tert-butyl 2-(cyclohexylidenemethyl)pyrrolidine-1-carboxylate
CID 164686762
2,2,2-Trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 145332358
ethyl N-tert-butyl-N-[2-(trifluoromethyl)cyclopent-2-en-1-yl]carbamate
CID 157445884
Tert-butyl 3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973121

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate?
The IUPAC name of 2-fluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate (CID 138552885) is 2-fluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-fluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for 2-fluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate is CN1CC=C([C@@H]2CCCN2C(=O)OCCF)CC1.
What is the InChIKey of 2-fluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate?
The InChIKey is CTJVJWLWYYFYNJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21FN2O2/c1-15-8-4-11(5-9-15)12-3-2-7-16(12)13(17)18-10-6-14/h4,12H,2-3,5-10H2,1H3/t12-/m0/s1.
What are the key properties of 2-fluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate?
2-fluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate has a molecular weight of 256.32 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 138552885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).