benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate

C17H21NO5 — CID 155295084

IUPACbenzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)CC(=O)C1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H21NO5/c1-2-22-16(20)10-15(19)14-8-9-18(11-14)17(21)23-12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChIKeyJCFZIXIYSSBADR-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.17
Rot. Bonds6

About benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate

benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate (PubChem CID 155295084) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
PubChem CID155295084
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namebenzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)CC(=O)C1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H21NO5/c1-2-22-16(20)10-15(19)14-8-9-18(11-14)17(21)23-12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChIKeyJCFZIXIYSSBADR-UHFFFAOYSA-N
XLogP2.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate
CID 175933691
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193
benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
CID 125117165
benzyl 3-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-1-carboxylate
CID 161057627
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate
CID 57155187
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate (CID 155295084) is benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate is CCOC(=O)CC(=O)C1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
The InChIKey is JCFZIXIYSSBADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-2-22-16(20)10-15(19)14-8-9-18(11-14)17(21)23-12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3.
What are the key properties of benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 155295084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).