tert-butyl (5S)-2-ethoxy-5-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate

C17H29NO5 — CID 135014077

IUPACtert-butyl (5S)-2-ethoxy-5-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)/C(C)=C/[C@@H]1CCC(OCC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO5/c1-7-21-14-10-9-13(11-12(3)15(19)22-8-2)18(14)16(20)23-17(4,5)6/h11,13-14H,7-10H2,1-6H3/b12-11+/t13-,14?/m0/s1
InChIKeyIWIZXJPHEPCWJY-CVBYYZAHSA-N
MW327.42 g/mol
LogP3.26
Rot. Bonds5

About tert-butyl (5S)-2-ethoxy-5-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (5S)-2-ethoxy-5-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 135014077) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is tert-butyl (5S)-2-ethoxy-5-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-2-ethoxy-5-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID135014077
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Nametert-butyl (5S)-2-ethoxy-5-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)/C(C)=C/[C@@H]1CCC(OCC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO5/c1-7-21-14-10-9-13(11-12(3)15(19)22-8-2)18(14)16(20)23-17(4,5)6/h11,13-14H,7-10H2,1-6H3/b12-11+/t13-,14?/m0/s1
InChIKeyIWIZXJPHEPCWJY-CVBYYZAHSA-N
XLogP3.26
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,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
Methyl (E)-6-((2S,4S)-1-(tert-butoxycarbonyl)-4-fluoro-2-pyrrolidinylmethoxy)-2-hexenoate
CID 67404444
Methyl 6-((2S,4S)-1-(tert-butoxycarbonyl)-4-fluoro-2-pyrrolidinylmethoxy)hexenoate
CID 67405408
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-2-ethoxy-5-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-2-ethoxy-5-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate (CID 135014077) is tert-butyl (5S)-2-ethoxy-5-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-2-ethoxy-5-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-2-ethoxy-5-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate is CCOC(=O)/C(C)=C/[C@@H]1CCC(OCC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5S)-2-ethoxy-5-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is IWIZXJPHEPCWJY-CVBYYZAHSA-N. The full InChI is InChI=1S/C17H29NO5/c1-7-21-14-10-9-13(11-12(3)15(19)22-8-2)18(14)16(20)23-17(4,5)6/h11,13-14H,7-10H2,1-6H3/b12-11+/t13-,14?/m0/s1.
What are the key properties of tert-butyl (5S)-2-ethoxy-5-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl (5S)-2-ethoxy-5-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-2-ethoxy-5-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135014077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).