tert-butyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)azepane-1-carboxylate

C17H28N2O3 — CID 168683489

IUPACtert-butyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)azepane-1-carboxylate
SMILESC=CC1CC(=O)N(C2CCCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H28N2O3/c1-5-13-11-15(20)19(12-13)14-7-6-9-18(10-8-14)16(21)22-17(2,3)4/h5,13-14H,1,6-12H2,2-4H3
InChIKeyZRABMRILXCHFLE-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.81
Rot. Bonds2

About tert-butyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)azepane-1-carboxylate

tert-butyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)azepane-1-carboxylate (PubChem CID 168683489) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is tert-butyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)azepane-1-carboxylate
PubChem CID168683489
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Nametert-butyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)azepane-1-carboxylate
SMILESC=CC1CC(=O)N(C2CCCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H28N2O3/c1-5-13-11-15(20)19(12-13)14-7-6-9-18(10-8-14)16(21)22-17(2,3)4/h5,13-14H,1,6-12H2,2-4H3
InChIKeyZRABMRILXCHFLE-UHFFFAOYSA-N
XLogP2.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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 (2R,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate
CID 58134982
Tert-butyl 5-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
CID 89103308
tert-butyl (2S,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate
CID 123486758
tert-butyl (3R,5R)-5-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
CID 15866857
tert-butyl (3S,5S)-5-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
CID 100944051
tert-butyl (3R,5S)-5-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
CID 100944052
tert-butyl (3S,5R)-5-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
CID 100944053
1-[(4R)-1-[(2R)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one
CID 126422605
1-[(4R)-1-[(2S)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one
CID 126422606
1-[(4S)-1-[(2S)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one
CID 126422607
1-[(4S)-1-[(2R)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one
CID 126422608
1-[1-(2-Ethyl-2-methylbut-3-enoyl)azepan-4-yl]pyrrolidin-2-one
CID 126815255

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)azepane-1-carboxylate (CID 168683489) is tert-butyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)azepane-1-carboxylate is C=CC1CC(=O)N(C2CCCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)azepane-1-carboxylate?
The InChIKey is ZRABMRILXCHFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-5-13-11-15(20)19(12-13)14-7-6-9-18(10-8-14)16(21)22-17(2,3)4/h5,13-14H,1,6-12H2,2-4H3.
What are the key properties of tert-butyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)azepane-1-carboxylate?
tert-butyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)azepane-1-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 2.81, 2 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)azepane-1-carboxylate is sourced from PubChem (CID 168683489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).