tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate

C18H31NO4 — CID 11067345

IUPACtert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C/C(=C\C(C)C)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO4/c1-7-22-16(20)12-14(11-13(2)3)15-9-8-10-19(15)17(21)23-18(4,5)6/h11,13,15H,7-10,12H2,1-6H3/b14-11+
InChIKeySRFGGGWEGARYSS-SDNWHVSQSA-N
MW325.45 g/mol
LogP3.92
Rot. Bonds5

About tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate (PubChem CID 11067345) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate
PubChem CID11067345
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Nametert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C/C(=C\C(C)C)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO4/c1-7-22-16(20)12-14(11-13(2)3)15-9-8-10-19(15)17(21)23-18(4,5)6/h11,13,15H,7-10,12H2,1-6H3/b14-11+
InChIKeySRFGGGWEGARYSS-SDNWHVSQSA-N
XLogP3.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]but-3-enoate
CID 16680382
ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate
CID 16680383
tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate
CID 100965942
Tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)pyrrolidine-1-carboxylate
CID 101086374
ethyl 2-[(8S)-3-oxo-5,6,7,8-tetrahydropyrrolizin-1-yl]acetate
CID 10081816
tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]piperidine-1-carboxylate
CID 10712140
tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]piperidine-1-carboxylate
CID 10828848
7-O-tert-butyl 2-O-ethyl (1R,2S,3S,4S)-3-but-3-enyl-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 11702520
1-O-tert-butyl 3-O-ethyl (2R,3S,3aS,7aS)-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1,3-dicarboxylate
CID 11709555
1-O-tert-butyl 3-O-ethyl (2R,3R,3aS,7aS)-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1,3-dicarboxylate
CID 12161196
Tert-butyl 2-(5-ethoxy-2-methyl-5-oxopent-2-en-3-yl)pyrrolidine-1-carboxylate
CID 100965946
7-O-tert-butyl 2-O-ethyl (1R,2R,3S,4S)-3-but-3-enyl-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 101391156

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate (CID 11067345) is tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate is CCOC(=O)C/C(=C\C(C)C)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is SRFGGGWEGARYSS-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H31NO4/c1-7-22-16(20)12-14(11-13(2)3)15-9-8-10-19(15)17(21)23-18(4,5)6/h11,13,15H,7-10,12H2,1-6H3/b14-11+.
What are the key properties of tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11067345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).