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

C17H29NO4 — CID 137378689

IUPAC1-O-tert-butyl 3-O-ethyl 3-(2-methylidenebutyl)pyrrolidine-1,3-dicarboxylate
SMILESC=C(CC)CC1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H29NO4/c1-7-13(3)11-17(14(19)21-8-2)9-10-18(12-17)15(20)22-16(4,5)6/h3,7-12H2,1-2,4-6H3
InChIKeyDWEVEKWPFMPHAL-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.53
Rot. Bonds5

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

1-O-tert-butyl 3-O-ethyl 3-(2-methylidenebutyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 137378689) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 3-(2-methylidenebutyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 3-(2-methylidenebutyl)pyrrolidine-1,3-dicarboxylate
PubChem CID137378689
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name1-O-tert-butyl 3-O-ethyl 3-(2-methylidenebutyl)pyrrolidine-1,3-dicarboxylate
SMILESC=C(CC)CC1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H29NO4/c1-7-13(3)11-17(14(19)21-8-2)9-10-18(12-17)15(20)22-16(4,5)6/h3,7-12H2,1-2,4-6H3
InChIKeyDWEVEKWPFMPHAL-UHFFFAOYSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-(2-methylidenebutyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-(2-methylidenebutyl)pyrrolidine-1,3-dicarboxylate (CID 137378689) is 1-O-tert-butyl 3-O-ethyl 3-(2-methylidenebutyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 3-(2-methylidenebutyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 3-(2-methylidenebutyl)pyrrolidine-1,3-dicarboxylate is C=C(CC)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-methylidenebutyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is DWEVEKWPFMPHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-7-13(3)11-17(14(19)21-8-2)9-10-18(12-17)15(20)22-16(4,5)6/h3,7-12H2,1-2,4-6H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 3-(2-methylidenebutyl)pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 3-(2-methylidenebutyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 311.42 g/mol, XLogP of 3.53, 5 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-methylidenebutyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 137378689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).