benzyl (2S)-2-(3-ethoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate

C17H19NO4 — CID 10924612

IUPACbenzyl (2S)-2-(3-ethoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C#C[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO4/c1-2-21-16(19)11-10-15-9-6-12-18(15)17(20)22-13-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9,12-13H2,1H3/t15-/m0/s1
InChIKeyDBVYFMONFYNHKI-HNNXBMFYSA-N
MW301.34 g/mol
LogP2.35
Rot. Bonds3

About benzyl (2S)-2-(3-ethoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate

benzyl (2S)-2-(3-ethoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate (PubChem CID 10924612) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is benzyl (2S)-2-(3-ethoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(3-ethoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate
PubChem CID10924612
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namebenzyl (2S)-2-(3-ethoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C#C[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO4/c1-2-21-16(19)11-10-15-9-6-12-18(15)17(20)22-13-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9,12-13H2,1H3/t15-/m0/s1
InChIKeyDBVYFMONFYNHKI-HNNXBMFYSA-N
XLogP2.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11042949
benzyl (2S)-2-cyanopiperidine-1-carboxylate
CID 27281979
1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate
CID 124582434
benzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate
CID 101141607
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
CID 164675638
benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 125117167
ethyl 2-phenylmethoxyazepane-1-carboxylate
CID 141418493
benzyl (2S)-2-dimethoxyphosphorylcarbonylpyrrolidine-1-carboxylate
CID 165341202
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(3-ethoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(3-ethoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate (CID 10924612) is benzyl (2S)-2-(3-ethoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(3-ethoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(3-ethoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate is CCOC(=O)C#C[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(3-ethoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate?
The InChIKey is DBVYFMONFYNHKI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-2-21-16(19)11-10-15-9-6-12-18(15)17(20)22-13-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9,12-13H2,1H3/t15-/m0/s1.
What are the key properties of benzyl (2S)-2-(3-ethoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate?
benzyl (2S)-2-(3-ethoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(3-ethoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10924612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).