tert-butyl 2-[(E)-2-ethoxycarbonylbut-1-enyl]pyrrolidine-1-carboxylate

C16H27NO4 — CID 177238241

IUPACtert-butyl 2-[(E)-2-ethoxycarbonylbut-1-enyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)/C(=C/C1CCCN1C(=O)OC(C)(C)C)CC
InChIInChI=1S/C16H27NO4/c1-6-12(14(18)20-7-2)11-13-9-8-10-17(13)15(19)21-16(3,4)5/h11,13H,6-10H2,1-5H3/b12-11+
InChIKeyYJCLWBBYYLMUDS-VAWYXSNFSA-N
MW297.40 g/mol
LogP3.29
Rot. Bonds4

About tert-butyl 2-[(E)-2-ethoxycarbonylbut-1-enyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(E)-2-ethoxycarbonylbut-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 177238241) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl 2-[(E)-2-ethoxycarbonylbut-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-2-ethoxycarbonylbut-1-enyl]pyrrolidine-1-carboxylate
PubChem CID177238241
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Nametert-butyl 2-[(E)-2-ethoxycarbonylbut-1-enyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)/C(=C/C1CCCN1C(=O)OC(C)(C)C)CC
InChIInChI=1S/C16H27NO4/c1-6-12(14(18)20-7-2)11-13-9-8-10-17(13)15(19)21-16(3,4)5/h11,13H,6-10H2,1-5H3/b12-11+
InChIKeyYJCLWBBYYLMUDS-VAWYXSNFSA-N
XLogP3.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11961917
tert-Butyl (R)-2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate
CID 90064490
Tert-butyl (R,E)-2-(3-ethoxy-3-oxoprop-1-EN-1-YL)pyrrolidine-1-carboxylate
CID 101115106
tert-butyl (4S)-4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 58606439
tert-butyl 4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 60033064
Tert-butyl 4-(5-ethoxy-4-fluoro-5-oxopent-3-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 76836301
tert-butyl (4S)-4-(5-ethoxy-4-fluoro-5-oxopent-3-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91013811
tert-butyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 117939327
tert-butyl 4,4-difluoro-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 121483137
(R)-tert-butyl 4,4-difluoro-2-(3-methoxy-2-methyl-3-oxoprop-1-en-1-yl)pyrrolidine-1-carboxylate
CID 121483138
tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 121483141
(S)-tert-butyl 2-(3-ethoxy-3-oxoprop-1-en-1-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 121483143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-2-ethoxycarbonylbut-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-2-ethoxycarbonylbut-1-enyl]pyrrolidine-1-carboxylate (CID 177238241) is tert-butyl 2-[(E)-2-ethoxycarbonylbut-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-2-ethoxycarbonylbut-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-2-ethoxycarbonylbut-1-enyl]pyrrolidine-1-carboxylate is CCOC(=O)/C(=C/C1CCCN1C(=O)OC(C)(C)C)CC.
What is the InChIKey of tert-butyl 2-[(E)-2-ethoxycarbonylbut-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is YJCLWBBYYLMUDS-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H27NO4/c1-6-12(14(18)20-7-2)11-13-9-8-10-17(13)15(19)21-16(3,4)5/h11,13H,6-10H2,1-5H3/b12-11+.
What are the key properties of tert-butyl 2-[(E)-2-ethoxycarbonylbut-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(E)-2-ethoxycarbonylbut-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-2-ethoxycarbonylbut-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177238241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).