ethyl 5-(1-oxopropan-2-ylidene)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

C13H19NO3 — CID 174214019

IUPACethyl 5-(1-oxopropan-2-ylidene)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCCOC(=O)C12CCCN1C(=C(C)C=O)CC2
InChIInChI=1S/C13H19NO3/c1-3-17-12(16)13-6-4-8-14(13)11(5-7-13)10(2)9-15/h9H,3-8H2,1-2H3
InChIKeyMNDDGPPGHAEDPB-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.65
Rot. Bonds3

About ethyl 5-(1-oxopropan-2-ylidene)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

ethyl 5-(1-oxopropan-2-ylidene)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (PubChem CID 174214019) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 5-(1-oxopropan-2-ylidene)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-oxopropan-2-ylidene)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
PubChem CID174214019
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nameethyl 5-(1-oxopropan-2-ylidene)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCCOC(=O)C12CCCN1C(=C(C)C=O)CC2
InChIInChI=1S/C13H19NO3/c1-3-17-12(16)13-6-4-8-14(13)11(5-7-13)10(2)9-15/h9H,3-8H2,1-2H3
InChIKeyMNDDGPPGHAEDPB-UHFFFAOYSA-N
XLogP1.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-piperidin-1-ylcyclohexane-1-carboxylate;hydrochloride
CID 117066897
ethyl 3,6-dimethylidene-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
CID 118132077
ethyl 3-methylidene-6-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
CID 118132078
benzyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 71436087
ethyl 2-hydroxy-5-methylidene-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 118132079
1-O'-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl cyclobutane-1,1-dicarboxylate
CID 118183207
diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate
CID 135041560
ethyl 1-(bromomethyl)cyclobutane-1-carboxylate
CID 127263900
ethyl (2S)-2-formyloxane-2-carboxylate
CID 129408231
ethyl 1-amino-4-piperidin-1-ylpiperidine-4-carboxylate
CID 143410783
ethyl (2R,8R)-2-methoxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 170367901
ethyl (3S)-1-methyl-2-oxo-3-(3-oxopropyl)piperidine-3-carboxylate
CID 138616019

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-oxopropan-2-ylidene)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The IUPAC name of ethyl 5-(1-oxopropan-2-ylidene)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (CID 174214019) is ethyl 5-(1-oxopropan-2-ylidene)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.
What is the SMILES notation for ethyl 5-(1-oxopropan-2-ylidene)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The canonical SMILES for ethyl 5-(1-oxopropan-2-ylidene)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is CCOC(=O)C12CCCN1C(=C(C)C=O)CC2.
What is the InChIKey of ethyl 5-(1-oxopropan-2-ylidene)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The InChIKey is MNDDGPPGHAEDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-17-12(16)13-6-4-8-14(13)11(5-7-13)10(2)9-15/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 5-(1-oxopropan-2-ylidene)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
ethyl 5-(1-oxopropan-2-ylidene)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-oxopropan-2-ylidene)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is sourced from PubChem (CID 174214019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).