1-O-tert-butyl 2-O-methyl 4-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate

C14H23NO4 — CID 88856842

IUPAC1-O-tert-butyl 2-O-methyl 4-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
SMILESC/C=C/C1CC(C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO4/c1-6-7-10-8-11(12(16)18-5)15(9-10)13(17)19-14(2,3)4/h6-7,10-11H,8-9H2,1-5H3/b7-6+
InChIKeyQFXMYRVACDAUAW-VOTSOKGWSA-N
MW269.34 g/mol
LogP2.36
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl 4-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 88856842) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
PubChem CID88856842
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name1-O-tert-butyl 2-O-methyl 4-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
SMILESC/C=C/C1CC(C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO4/c1-6-7-10-8-11(12(16)18-5)15(9-10)13(17)19-14(2,3)4/h6-7,10-11H,8-9H2,1-5H3/b7-6+
InChIKeyQFXMYRVACDAUAW-VOTSOKGWSA-N
XLogP2.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-methyl 4-[(E)-prop-1-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

Related Compounds

1-tert-butyl 2-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate
CID 15735985
Tumonoic acid K
CID 56971042
methyl (2S)-1-[(E,2S)-2-methyl-3-oxodec-8-enoyl]pyrrolidine-2-carboxylate
CID 163058485
methyl (2S)-1-[(2S)-2-methyl-3-oxodec-8-enoyl]pyrrolidine-2-carboxylate
CID 163058486
3-((Tert-butoxy)carbonyl)-3-azabicyclo(3.2.0)hept-6-ene-2-carboxylic acid
CID 167719193
(2s,3s)-N-boc-3-allylproline
CID 10562963
(2s,3r)-N-(t-butyloxycarbonyl)-3-allylproline methyl ester
CID 10659599
O1-Tert-butyl O2-methyl (2S,5R)-5-vinylpyrrolidine-1,2-dicarboxylate
CID 11219034
7-O-tert-butyl 1-O-methyl 7-azabicyclo[2.2.1]hept-2-ene-1,7-dicarboxylate
CID 58415654
1-(tert-Butyl) 2-methyl (S,E)-4-ethylidenepyrrolidine-1,2-dicarboxylate
CID 58432499
(2S)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66922304
(2S)-4-ethylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67386721

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate (CID 88856842) is 1-O-tert-butyl 2-O-methyl 4-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate is C/C=C/C1CC(C(=O)OC)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is QFXMYRVACDAUAW-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H23NO4/c1-6-7-10-8-11(12(16)18-5)15(9-10)13(17)19-14(2,3)4/h6-7,10-11H,8-9H2,1-5H3/b7-6+.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 88856842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).