tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate

C17H27FN2O3 — CID 168683868

IUPACtert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
SMILESC=CC1CC(=O)N(CC2(F)CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H27FN2O3/c1-5-13-10-14(21)20(11-13)12-17(18)6-8-19(9-7-17)15(22)23-16(2,3)4/h5,13H,1,6-12H2,2-4H3
InChIKeyYBVASNFFULDRLZ-UHFFFAOYSA-N
MW326.41 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 168683868) has the molecular formula C17H27FN2O3 and a molecular weight of 326.41 g/mol. Its IUPAC name is tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
PubChem CID168683868
Molecular FormulaC17H27FN2O3
Molecular Weight326.41 g/mol
Exact Mass326.20
IUPAC Nametert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
SMILESC=CC1CC(=O)N(CC2(F)CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H27FN2O3/c1-5-13-10-14(21)20(11-13)12-17(18)6-8-19(9-7-17)15(22)23-16(2,3)4/h5,13H,1,6-12H2,2-4H3
InChIKeyYBVASNFFULDRLZ-UHFFFAOYSA-N
XLogP2.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.76
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

Tert-butyl 2-oxo-4-prop-2-enylpyrrolidine-1-carboxylate
CID 134881248
tert-butyl (4S)-2-oxo-4-prop-2-enylpyrrolidine-1-carboxylate
CID 134895615
tert-Butyl 3-allyl-2-oxopyrrolidine-1-carboxylate
CID 10846824
Tert-butyl 4-[2-(2-oxo-3-prop-1-enylpyrrolidin-1-yl)ethyl]piperidine-1-carboxylate
CID 53962288
Tert-butyl 4-(diprop-2-en-1-ylcarbamoyl)piperidine-1-carboxylate
CID 5226953
tert-butyl 4-[(E)-3-oxo-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]piperidine-1-carboxylate
CID 11220972
tert-butyl N-methyl-N-[(1-pent-4-enoylpiperidin-4-yl)methyl]carbamate
CID 60250993
3-(3-Methylbutyl)-8-pent-4-enoyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70724677
tert-butyl (1S,5R)-6-(4-ethenyl-2-oxopyrrolidin-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 168683426
Tert-butyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)-3,3-dimethylpiperidine-1-carboxylate
CID 168683485
Tert-butyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168683488
tert-butyl (3R)-3-(4-ethenyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168683490

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate (CID 168683868) is tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate is C=CC1CC(=O)N(CC2(F)CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is YBVASNFFULDRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O3/c1-5-13-10-14(21)20(11-13)12-17(18)6-8-19(9-7-17)15(22)23-16(2,3)4/h5,13H,1,6-12H2,2-4H3.
What are the key properties of tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 326.41 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 168683868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).