benzyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate

C17H21NO4 — CID 11748694

IUPACbenzyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)/C=C/[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO4/c1-2-21-16(19)11-10-15-9-6-12-18(15)17(20)22-13-14-7-4-3-5-8-14/h3-5,7-8,10-11,15H,2,6,9,12-13H2,1H3/b11-10+/t15-/m0/s1
InChIKeyGLBKZCJTDIWDCT-NKSUMMKUSA-N
MW303.36 g/mol
LogP2.91
Rot. Bonds5

About benzyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 11748694) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is benzyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID11748694
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namebenzyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)/C=C/[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO4/c1-2-21-16(19)11-10-15-9-6-12-18(15)17(20)22-13-14-7-4-3-5-8-14/h3-5,7-8,10-11,15H,2,6,9,12-13H2,1H3/b11-10+/t15-/m0/s1
InChIKeyGLBKZCJTDIWDCT-NKSUMMKUSA-N
XLogP2.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.91
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

(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
Benzyl (2R,4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10566995
benzyl N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamate
CID 46877990
(S)-1-N-Cbz-2-cyano-pyrrolidine
CID 11535955
1H-Pyrrole-1,3-dicarboxylic acid, 4-ethyl-2,5-dihydro-, 1-(phenylmethyl) ester
CID 129031087
Benzyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 12954053
benzyl N-butyl-N-[(5-oxo-3-pyrrolidin-1-yl-2H-furan-4-yl)methyl]carbamate
CID 44142256
benzyl 2-[(1E)-3-(morpholin-4-yl)prop-1-en-1-yl]pyrrolidine-1-carboxylate
CID 6373779
Phenylmethyl (3S)-3-fluoro-1-pyrrolidinecarboxylate
CID 15197579
(S)-2-Aminomethyl-1-N-Cbz-pyrrolidine
CID 2756489
Benzyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 4712622
(r)-1-Cbz-2-cyanopyrrolidine
CID 11447561

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate (CID 11748694) is benzyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate is CCOC(=O)/C=C/[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is GLBKZCJTDIWDCT-NKSUMMKUSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-21-16(19)11-10-15-9-6-12-18(15)17(20)22-13-14-7-4-3-5-8-14/h3-5,7-8,10-11,15H,2,6,9,12-13H2,1H3/b11-10+/t15-/m0/s1.
What are the key properties of benzyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11748694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).