1-O-tert-butyl 2-O-ethyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate

C18H27NO5 — CID 10042699

IUPAC1-O-tert-butyl 2-O-ethyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate
SMILESC=CCC1(CC=C)C[C@@H](C(=O)OCC)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H27NO5/c1-7-10-18(11-8-2)12-13(14(20)23-9-3)19(15(18)21)16(22)24-17(4,5)6/h7-8,13H,1-2,9-12H2,3-6H3/t13-/m0/s1
InChIKeyNVVOGALUMCCCKC-ZDUSSCGKSA-N
MW337.42 g/mol
LogP3.22
Rot. Bonds6

About 1-O-tert-butyl 2-O-ethyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 10042699) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate
PubChem CID10042699
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate
SMILESC=CCC1(CC=C)C[C@@H](C(=O)OCC)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H27NO5/c1-7-10-18(11-8-2)12-13(14(20)23-9-3)19(15(18)21)16(22)24-17(4,5)6/h7-8,13H,1-2,9-12H2,3-6H3/t13-/m0/s1
InChIKeyNVVOGALUMCCCKC-ZDUSSCGKSA-N
XLogP3.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-ethyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate (CID 10042699) is 1-O-tert-butyl 2-O-ethyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate is C=CCC1(CC=C)C[C@@H](C(=O)OCC)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is NVVOGALUMCCCKC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27NO5/c1-7-10-18(11-8-2)12-13(14(20)23-9-3)19(15(18)21)16(22)24-17(4,5)6/h7-8,13H,1-2,9-12H2,3-6H3/t13-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 337.42 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10042699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).