tert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate

C18H33NO3 — CID 107007740

IUPACtert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate
SMILESC=CCCCCCOC1(CC)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H33NO3/c1-6-8-9-10-11-14-21-18(7-2)12-13-19(15-18)16(20)22-17(3,4)5/h6H,1,7-15H2,2-5H3
InChIKeyIBWKSVUHGDWVIY-UHFFFAOYSA-N
MW311.47 g/mol
LogP4.54
Rot. Bonds8

About tert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate

tert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate (PubChem CID 107007740) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate
PubChem CID107007740
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Nametert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate
SMILESC=CCCCCCOC1(CC)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H33NO3/c1-6-8-9-10-11-14-21-18(7-2)12-13-19(15-18)16(20)22-17(3,4)5/h6H,1,7-15H2,2-5H3
InChIKeyIBWKSVUHGDWVIY-UHFFFAOYSA-N
XLogP4.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate (CID 107007740) is tert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate is C=CCCCCCOC1(CC)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate?
The InChIKey is IBWKSVUHGDWVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3/c1-6-8-9-10-11-14-21-18(7-2)12-13-19(15-18)16(20)22-17(3,4)5/h6H,1,7-15H2,2-5H3.
What are the key properties of tert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate?
tert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 107007740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).