tert-butyl 2-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate

C15H25NO4 — CID 166446541

IUPACtert-butyl 2-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate
SMILESC=C(CC1CCCN1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C15H25NO4/c1-6-19-13(17)11(2)10-12-8-7-9-16(12)14(18)20-15(3,4)5/h12H,2,6-10H2,1,3-5H3
InChIKeyHKYSFAWRRHMKQO-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.90
Rot. Bonds4

About tert-butyl 2-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate

tert-butyl 2-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate (PubChem CID 166446541) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl 2-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate
PubChem CID166446541
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Nametert-butyl 2-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate
SMILESC=C(CC1CCCN1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C15H25NO4/c1-6-19-13(17)11(2)10-12-8-7-9-16(12)14(18)20-15(3,4)5/h12H,2,6-10H2,1,3-5H3
InChIKeyHKYSFAWRRHMKQO-UHFFFAOYSA-N
XLogP2.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.90
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

2-{[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]methyl}prop-2-enoic acid
CID 167721496
Tert-butyl 2-(2-methoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate
CID 164687099
tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate
CID 100965942
Tert-butyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate
CID 19978624
8-O-Tert-butyl 3-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylate
CID 21132365
Ethyl 2-[(1-oxopyrrolidin-1-ium-2-yl)methyl]prop-2-enoate
CID 54540811
7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate
CID 141310618
tert-butyl (2R)-2-(3-ethoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate
CID 164901038
methyl (5R)-2-ethoxy-5-[(6E)-6-(methoxymethylidene)-3,5-dioxooctyl]pyrrolidine-1-carboxylate
CID 11187383
tert-butyl (2S)-2-(1-acetyloxy-2-methoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate
CID 49818188
tert-butyl (2S)-2-(1-methoxy-2-methoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate
CID 49818618
methyl (5S)-2-ethoxy-5-[(6E)-6-(methoxymethylidene)-3,5-dioxooctyl]pyrrolidine-1-carboxylate
CID 101745160

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate (CID 166446541) is tert-butyl 2-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate is C=C(CC1CCCN1C(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of tert-butyl 2-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate?
The InChIKey is HKYSFAWRRHMKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-6-19-13(17)11(2)10-12-8-7-9-16(12)14(18)20-15(3,4)5/h12H,2,6-10H2,1,3-5H3.
What are the key properties of tert-butyl 2-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 166446541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).