tert-butyl 3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate

C14H23F2NO2 — CID 146425628

IUPACtert-butyl 3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate
SMILESC=CCCC(F)(F)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23F2NO2/c1-5-6-8-14(15,16)11-7-9-17(10-11)12(18)19-13(2,3)4/h5,11H,1,6-10H2,2-4H3
InChIKeyLMLNNZNKYIJZNW-UHFFFAOYSA-N
MW275.34 g/mol
LogP3.84
Rot. Bonds4

About tert-butyl 3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate

tert-butyl 3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate (PubChem CID 146425628) has the molecular formula C14H23F2NO2 and a molecular weight of 275.34 g/mol. Its IUPAC name is tert-butyl 3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate
PubChem CID146425628
Molecular FormulaC14H23F2NO2
Molecular Weight275.34 g/mol
Exact Mass275.17
IUPAC Nametert-butyl 3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate
SMILESC=CCCC(F)(F)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23F2NO2/c1-5-6-8-14(15,16)11-7-9-17(10-11)12(18)19-13(2,3)4/h5,11H,1,6-10H2,2-4H3
InChIKeyLMLNNZNKYIJZNW-UHFFFAOYSA-N
XLogP3.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate
CID 146425699
tert-butyl (3S)-3-pent-4-enoylpyrrolidine-1-carboxylate
CID 165468774
tert-butyl 3-(1-fluoropent-4-enyl)pyrrolidine-1-carboxylate
CID 146486000
tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate
CID 129095066
tert-butyl 4-prop-2-enylpiperidine-1-carboxylate
CID 11117722
tert-butyl 3-(1-aminopent-4-enyl)pyrrolidine-1-carboxylate
CID 107092458
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
CID 145330639
tert-butyl (3R)-3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)pyrrolidine-1-carboxylate
CID 169312128
2-[(3R,4R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 11448588
tert-butyl (3R)-3-but-3-enylpiperidine-1-carboxylate
CID 124585421
tert-butyl 3-(2-fluoropropan-2-yl)pyrrolidine-1-carboxylate;2-fluoropropan-2-ylcyclopentane;methane;hydrochloride
CID 165093214
tert-butyl 4-(2,2-difluoropent-4-enoyl)piperazine-1-carboxylate
CID 10804451

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate (CID 146425628) is tert-butyl 3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate is C=CCCC(F)(F)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate?
The InChIKey is LMLNNZNKYIJZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2NO2/c1-5-6-8-14(15,16)11-7-9-17(10-11)12(18)19-13(2,3)4/h5,11H,1,6-10H2,2-4H3.
What are the key properties of tert-butyl 3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate has a molecular weight of 275.34 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 146425628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).