ethyl 1-benzoyloxy-4-methylidenepyrrolidine-2-carboxylate

C15H17NO4 — CID 123677352

IUPACethyl 1-benzoyloxy-4-methylidenepyrrolidine-2-carboxylate
SMILESC=C1CC(C(=O)OCC)N(OC(=O)c2ccccc2)C1
InChIInChI=1S/C15H17NO4/c1-3-19-15(18)13-9-11(2)10-16(13)20-14(17)12-7-5-4-6-8-12/h4-8,13H,2-3,9-10H2,1H3
InChIKeyBCJKPNWKWCCNCP-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.95
Rot. Bonds4

About ethyl 1-benzoyloxy-4-methylidenepyrrolidine-2-carboxylate

ethyl 1-benzoyloxy-4-methylidenepyrrolidine-2-carboxylate (PubChem CID 123677352) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 1-benzoyloxy-4-methylidenepyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzoyloxy-4-methylidenepyrrolidine-2-carboxylate
PubChem CID123677352
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl 1-benzoyloxy-4-methylidenepyrrolidine-2-carboxylate
SMILESC=C1CC(C(=O)OCC)N(OC(=O)c2ccccc2)C1
InChIInChI=1S/C15H17NO4/c1-3-19-15(18)13-9-11(2)10-16(13)20-14(17)12-7-5-4-6-8-12/h4-8,13H,2-3,9-10H2,1H3
InChIKeyBCJKPNWKWCCNCP-UHFFFAOYSA-N
XLogP1.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-benzoylaziridine-2-carboxylate
CID 121014721
CID 158970570
CID 158970570
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CID 102218591
ethyl (2S)-1-(2-oxo-2-phenylacetyl)-2,3-dihydroindole-2-carboxylate
CID 11727048
ethyl (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-methylidenepyrrolidine-2-carboxylate
CID 102465771
ethyl (3S,5S)-1-benzoyl-5-ethenyl-5-methylpyrazolidine-3-carboxylate
CID 101238465
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624
ethyl (4R)-3-benzoyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylate
CID 15304696
ethyl benzoate;toluene
CID 23150750
chloroethane;ethyl benzoate
CID 91175503
(2-carbamoylpyrrolidin-1-yl) benzoate
CID 126553018

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzoyloxy-4-methylidenepyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-benzoyloxy-4-methylidenepyrrolidine-2-carboxylate (CID 123677352) is ethyl 1-benzoyloxy-4-methylidenepyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-benzoyloxy-4-methylidenepyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-benzoyloxy-4-methylidenepyrrolidine-2-carboxylate is C=C1CC(C(=O)OCC)N(OC(=O)c2ccccc2)C1.
What is the InChIKey of ethyl 1-benzoyloxy-4-methylidenepyrrolidine-2-carboxylate?
The InChIKey is BCJKPNWKWCCNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-19-15(18)13-9-11(2)10-16(13)20-14(17)12-7-5-4-6-8-12/h4-8,13H,2-3,9-10H2,1H3.
What are the key properties of ethyl 1-benzoyloxy-4-methylidenepyrrolidine-2-carboxylate?
ethyl 1-benzoyloxy-4-methylidenepyrrolidine-2-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzoyloxy-4-methylidenepyrrolidine-2-carboxylate is sourced from PubChem (CID 123677352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).