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

C17H28N2O3 — CID 168683493

IUPACtert-butyl 2-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate
SMILESC=CC1CC(=O)N(CC2CCCCN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H28N2O3/c1-5-13-10-15(20)18(11-13)12-14-8-6-7-9-19(14)16(21)22-17(2,3)4/h5,13-14H,1,6-12H2,2-4H3
InChIKeyFMNXGAYABLTAAK-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.81
Rot. Bonds3

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

tert-butyl 2-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate (PubChem CID 168683493) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is tert-butyl 2-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate
PubChem CID168683493
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Nametert-butyl 2-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate
SMILESC=CC1CC(=O)N(CC2CCCCN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H28N2O3/c1-5-13-10-15(20)18(11-13)12-14-8-6-7-9-19(14)16(21)22-17(2,3)4/h5,13-14H,1,6-12H2,2-4H3
InChIKeyFMNXGAYABLTAAK-UHFFFAOYSA-N
XLogP2.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.81
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 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
CID 168683868
Tert-butyl 4-[2-(2-oxo-3-prop-1-enylpyrrolidin-1-yl)ethyl]piperidine-1-carboxylate
CID 53962288
Tert-butyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 90729926
tert-butyl (3R,4R)-4-ethenyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate
CID 155002238
tert-butyl (7S,8aS)-6-oxo-7-prop-2-enyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
CID 156415558
tert-butyl (7S,8aS)-7-but-3-enyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
CID 156415562
tert-butyl N-methyl-N-[(1-pent-4-enoylpiperidin-4-yl)methyl]carbamate
CID 60250993
3-{2-[Cyclohexyl(methyl)amino]ethyl}-8-pent-4-enoyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70707763
tert-butyl N-[[1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-methylcarbamate
CID 71870548
tert-butyl N-[[(2S)-1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-methylcarbamate
CID 96517781
tert-butyl N-[[(2R)-1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-methylcarbamate
CID 96517782
tert-butyl (2R)-2-methyl-4-pent-4-enoylpiperazine-1-carboxylate
CID 99817460

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate (CID 168683493) is tert-butyl 2-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate is C=CC1CC(=O)N(CC2CCCCN2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate?
The InChIKey is FMNXGAYABLTAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-5-13-10-15(20)18(11-13)12-14-8-6-7-9-19(14)16(21)22-17(2,3)4/h5,13-14H,1,6-12H2,2-4H3.
What are the key properties of tert-butyl 2-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate?
tert-butyl 2-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 168683493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).