ethyl (8S)-6-methylidene-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate

C11H15NO3 — CID 164673529

IUPACethyl (8S)-6-methylidene-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
SMILESC=C1CN2C(=O)CC[C@@]2(C(=O)OCC)C1
InChIInChI=1S/C11H15NO3/c1-3-15-10(14)11-5-4-9(13)12(11)7-8(2)6-11/h2-7H2,1H3/t11-/m0/s1
InChIKeyKYPWRJDJFRDVCU-NSHDSACASA-N
MW209.24 g/mol
LogP0.87
Rot. Bonds2

About ethyl (8S)-6-methylidene-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate

ethyl (8S)-6-methylidene-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate (PubChem CID 164673529) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is ethyl (8S)-6-methylidene-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate.

Molecular Properties

Compound Nameethyl (8S)-6-methylidene-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
PubChem CID164673529
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Nameethyl (8S)-6-methylidene-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
SMILESC=C1CN2C(=O)CC[C@@]2(C(=O)OCC)C1
InChIInChI=1S/C11H15NO3/c1-3-15-10(14)11-5-4-9(13)12(11)7-8(2)6-11/h2-7H2,1H3/t11-/m0/s1
InChIKeyKYPWRJDJFRDVCU-NSHDSACASA-N
XLogP0.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl tetrahydro-3-oxo-1H-pyrrolizine-7a(5H)-carboxylate
CID 14036625
Ethyl (2R,8S)-2-fluoro-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 118109264
Ethyl 2-fluorotetrahydro-5-oxo-1H-pyrrolizine-7a(5H)-carboxylate
CID 118109396
Ethyl 6,6-difluoro-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
CID 118109423
(2S,7AR)-Ethyl 2-fluoro-5-oxohexahydro-1H-pyrrolizine-7A-carboxylate
CID 118112290
Ethyl 6-fluoro-3-oxo-6-prop-1-en-2-yl-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
CID 123657227
Ethyl 6-fluoro-6-methyl-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
CID 137419732
ethyl (8S)-6-(difluoromethylidene)-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
CID 164875787
ethyl (2S,8S)-2-fluoro-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 164875809
Ethyl (S)-2,2-difluoro-5-oxotetrahydro-1H-pyrrolizine-7A(5H)-carboxylate
CID 164875927
ethyl (8S)-6-(fluoromethylidene)-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
CID 164875968
ethyl (6Z)-6-(fluoromethylidene)-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
CID 164922424

Frequently Asked Questions

What is the IUPAC name of ethyl (8S)-6-methylidene-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate?
The IUPAC name of ethyl (8S)-6-methylidene-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate (CID 164673529) is ethyl (8S)-6-methylidene-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate.
What is the SMILES notation for ethyl (8S)-6-methylidene-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate?
The canonical SMILES for ethyl (8S)-6-methylidene-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate is C=C1CN2C(=O)CC[C@@]2(C(=O)OCC)C1.
What is the InChIKey of ethyl (8S)-6-methylidene-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate?
The InChIKey is KYPWRJDJFRDVCU-NSHDSACASA-N. The full InChI is InChI=1S/C11H15NO3/c1-3-15-10(14)11-5-4-9(13)12(11)7-8(2)6-11/h2-7H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (8S)-6-methylidene-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate?
ethyl (8S)-6-methylidene-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8S)-6-methylidene-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate is sourced from PubChem (CID 164673529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).