methyl 3-(3-ethoxy-3-oxopropanoyl)-4-pyrrolidin-1-yl-2,5-dihydropyrrole-1-carboxylate

C15H22N2O5 — CID 21270415

IUPACmethyl 3-(3-ethoxy-3-oxopropanoyl)-4-pyrrolidin-1-yl-2,5-dihydropyrrole-1-carboxylate
SMILESCCOC(=O)CC(=O)C1=C(N2CCCC2)CN(C(=O)OC)C1
InChIInChI=1S/C15H22N2O5/c1-3-22-14(19)8-13(18)11-9-17(15(20)21-2)10-12(11)16-6-4-5-7-16/h3-10H2,1-2H3
InChIKeySTDAKXNHPBERQR-UHFFFAOYSA-N
MW310.35 g/mol
LogP0.94
Rot. Bonds5

About methyl 3-(3-ethoxy-3-oxopropanoyl)-4-pyrrolidin-1-yl-2,5-dihydropyrrole-1-carboxylate

methyl 3-(3-ethoxy-3-oxopropanoyl)-4-pyrrolidin-1-yl-2,5-dihydropyrrole-1-carboxylate (PubChem CID 21270415) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl 3-(3-ethoxy-3-oxopropanoyl)-4-pyrrolidin-1-yl-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-ethoxy-3-oxopropanoyl)-4-pyrrolidin-1-yl-2,5-dihydropyrrole-1-carboxylate
PubChem CID21270415
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Namemethyl 3-(3-ethoxy-3-oxopropanoyl)-4-pyrrolidin-1-yl-2,5-dihydropyrrole-1-carboxylate
SMILESCCOC(=O)CC(=O)C1=C(N2CCCC2)CN(C(=O)OC)C1
InChIInChI=1S/C15H22N2O5/c1-3-22-14(19)8-13(18)11-9-17(15(20)21-2)10-12(11)16-6-4-5-7-16/h3-10H2,1-2H3
InChIKeySTDAKXNHPBERQR-UHFFFAOYSA-N
XLogP0.94
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-piperidin-1-yl-3-sulfanylidenepropanoate
CID 12716081
methyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 143987210
ethyl 3-[4,5-dimethoxy-2-(pyrrolidin-1-yldiazenyl)phenyl]-3-oxopropanoate
CID 67084631
methyl 4-(2-ethoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 15565780
ethyl 3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanoate
CID 110476247
ethyl azacycloundecane-1-carboxylate
CID 67670496
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
ethyl 4-(3-methoxy-3-oxopropanoyl)piperazine-1-carboxylate
CID 94692085
ethyl 3-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)-3-oxopropanoate
CID 11521528
3-O-ethyl 1-O-methyl (3S)-piperidine-1,3-dicarboxylate
CID 51681874
methyl (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate
CID 68503034
methyl 4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate
CID 66731991

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-ethoxy-3-oxopropanoyl)-4-pyrrolidin-1-yl-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of methyl 3-(3-ethoxy-3-oxopropanoyl)-4-pyrrolidin-1-yl-2,5-dihydropyrrole-1-carboxylate (CID 21270415) is methyl 3-(3-ethoxy-3-oxopropanoyl)-4-pyrrolidin-1-yl-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for methyl 3-(3-ethoxy-3-oxopropanoyl)-4-pyrrolidin-1-yl-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for methyl 3-(3-ethoxy-3-oxopropanoyl)-4-pyrrolidin-1-yl-2,5-dihydropyrrole-1-carboxylate is CCOC(=O)CC(=O)C1=C(N2CCCC2)CN(C(=O)OC)C1.
What is the InChIKey of methyl 3-(3-ethoxy-3-oxopropanoyl)-4-pyrrolidin-1-yl-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is STDAKXNHPBERQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-3-22-14(19)8-13(18)11-9-17(15(20)21-2)10-12(11)16-6-4-5-7-16/h3-10H2,1-2H3.
What are the key properties of methyl 3-(3-ethoxy-3-oxopropanoyl)-4-pyrrolidin-1-yl-2,5-dihydropyrrole-1-carboxylate?
methyl 3-(3-ethoxy-3-oxopropanoyl)-4-pyrrolidin-1-yl-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-ethoxy-3-oxopropanoyl)-4-pyrrolidin-1-yl-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 21270415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).