1-O-tert-butyl 3-O-ethyl 3-(2-methylprop-2-enyl)pyrrolidine-1,3-dicarboxylate

C16H27NO4 — CID 137378692

IUPAC1-O-tert-butyl 3-O-ethyl 3-(2-methylprop-2-enyl)pyrrolidine-1,3-dicarboxylate
SMILESC=C(C)CC1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27NO4/c1-7-20-13(18)16(10-12(2)3)8-9-17(11-16)14(19)21-15(4,5)6/h2,7-11H2,1,3-6H3
InChIKeyMWGJUAQJVBCKFJ-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.14
Rot. Bonds4

About 1-O-tert-butyl 3-O-ethyl 3-(2-methylprop-2-enyl)pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 3-(2-methylprop-2-enyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 137378692) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 3-(2-methylprop-2-enyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 3-(2-methylprop-2-enyl)pyrrolidine-1,3-dicarboxylate
PubChem CID137378692
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name1-O-tert-butyl 3-O-ethyl 3-(2-methylprop-2-enyl)pyrrolidine-1,3-dicarboxylate
SMILESC=C(C)CC1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27NO4/c1-7-20-13(18)16(10-12(2)3)8-9-17(11-16)14(19)21-15(4,5)6/h2,7-11H2,1,3-6H3
InChIKeyMWGJUAQJVBCKFJ-UHFFFAOYSA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.14
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-tert-Butyl 3-methyl 3-allylpyrrolidine-1,3-dicarboxylate
CID 11536331
4-But-3-enyl-piperidine-1,4-dicarboxylic acid 1-tert-butyl ester 4-ethyl ester
CID 58478433
3-Methyl 1-tert-butyl 3-(2-methylprop-2-en-1-yl)pyrrolidine-1,3-dicarboxylate
CID 59373662
1-O-tert-butyl 3-O-methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-1,3-dicarboxylate
CID 67678241
1-(1,1-Dimethylethyl) 4-Ethyl 4-(2-Methyl-2-propenyl)-1,4-piperidinedicarboxylate
CID 69559116
1-tert-Butyl 4-methyl 4-(2-methylallyl)piperidine-1,4-dicarboxylate
CID 86709443
1-Tert-butyl 4-ethyl 4-(2-methylenebutyl)piperidine-1,4-dicarboxylate
CID 86709503
1-(tert-Butyl) 3-ethyl 3-propylpyrrolidine-1,3-dicarboxylate
CID 89876079
1-(tert-Butyl) 3-ethyl (S)-3-propylpyrrolidine-1,3-dicarboxylate
CID 89876128
Diethyl 4-(2-methylprop-2-enyl)piperidine-1,4-dicarboxylate
CID 118666705
1-O-tert-butyl 3-O-methyl (3S,4R)-4-prop-2-enylpyrrolidine-1,3-dicarboxylate
CID 121420177
Ditert-butyl 4-(2-methylprop-2-enyl)piperidine-1,4-dicarboxylate
CID 123953916

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-(2-methylprop-2-enyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-(2-methylprop-2-enyl)pyrrolidine-1,3-dicarboxylate (CID 137378692) is 1-O-tert-butyl 3-O-ethyl 3-(2-methylprop-2-enyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 3-(2-methylprop-2-enyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 3-(2-methylprop-2-enyl)pyrrolidine-1,3-dicarboxylate is C=C(C)CC1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 3-(2-methylprop-2-enyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is MWGJUAQJVBCKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-7-20-13(18)16(10-12(2)3)8-9-17(11-16)14(19)21-15(4,5)6/h2,7-11H2,1,3-6H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 3-(2-methylprop-2-enyl)pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 3-(2-methylprop-2-enyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 297.39 g/mol, XLogP of 3.14, 4 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 3-(2-methylprop-2-enyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 137378692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).