1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate

C14H23NO4 — CID 146382617

IUPAC1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate
SMILESC=C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)OCC
InChIInChI=1S/C14H23NO4/c1-6-10-8-15(13(17)19-14(3,4)5)9-11(10)12(16)18-7-2/h6,10-11H,1,7-9H2,2-5H3/t10-,11-/m0/s1
InChIKeyYJVOMYSNULZNGK-QWRGUYRKSA-N
MW269.34 g/mol
LogP2.22
Rot. Bonds3

About 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate (PubChem CID 146382617) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate
PubChem CID146382617
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate
SMILESC=C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)OCC
InChIInChI=1S/C14H23NO4/c1-6-10-8-15(13(17)19-14(3,4)5)9-11(10)12(16)18-7-2/h6,10-11H,1,7-9H2,2-5H3/t10-,11-/m0/s1
InChIKeyYJVOMYSNULZNGK-QWRGUYRKSA-N
XLogP2.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
(3R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 143112271
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 89456899
(3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
CID 34180169
1-O-tert-butyl 3-O-ethyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
CID 123854332
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
1-O-tert-butyl 4-O-ethyl 3-methoxypiperidine-1,4-dicarboxylate
CID 67333652
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(propan-2-ylamino)methyl]pyrrolidine-1,3-dicarboxylate
CID 68617367
ethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrolidine-3-carboxylate
CID 71305550
tert-butyl carbamate;ethyl 2-ethenylcyclopropane-1-carboxylate
CID 143394150
3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569421
1-O-tert-butyl 3-O,5-O-diethyl 4-(3-fluoro-2-methylphenyl)piperidine-1,3,5-tricarboxylate
CID 68880675

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate (CID 146382617) is 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate is C=C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)OCC.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate?
The InChIKey is YJVOMYSNULZNGK-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H23NO4/c1-6-10-8-15(13(17)19-14(3,4)5)9-11(10)12(16)18-7-2/h6,10-11H,1,7-9H2,2-5H3/t10-,11-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 146382617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).