tert-butyl 2-[(5-formyl-1,3-benzodioxol-4-yl)methyl]pyrrolidine-1-carboxylate

C18H23NO5 — CID 145138519

IUPACtert-butyl 2-[(5-formyl-1,3-benzodioxol-4-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1Cc1c(C=O)ccc2c1OCO2
InChIInChI=1S/C18H23NO5/c1-18(2,3)24-17(21)19-8-4-5-13(19)9-14-12(10-20)6-7-15-16(14)23-11-22-15/h6-7,10,13H,4-5,8-9,11H2,1-3H3
InChIKeyBEHUCJYVLMEPPN-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.17
Rot. Bonds3

About tert-butyl 2-[(5-formyl-1,3-benzodioxol-4-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(5-formyl-1,3-benzodioxol-4-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 145138519) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is tert-butyl 2-[(5-formyl-1,3-benzodioxol-4-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(5-formyl-1,3-benzodioxol-4-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID145138519
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Nametert-butyl 2-[(5-formyl-1,3-benzodioxol-4-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1Cc1c(C=O)ccc2c1OCO2
InChIInChI=1S/C18H23NO5/c1-18(2,3)24-17(21)19-8-4-5-13(19)9-14-12(10-20)6-7-15-16(14)23-11-22-15/h6-7,10,13H,4-5,8-9,11H2,1-3H3
InChIKeyBEHUCJYVLMEPPN-UHFFFAOYSA-N
XLogP3.17
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-formyl-1,3-benzodioxol-4-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(5-formyl-1,3-benzodioxol-4-yl)methyl]pyrrolidine-1-carboxylate (CID 145138519) is tert-butyl 2-[(5-formyl-1,3-benzodioxol-4-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(5-formyl-1,3-benzodioxol-4-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(5-formyl-1,3-benzodioxol-4-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1Cc1c(C=O)ccc2c1OCO2.
What is the InChIKey of tert-butyl 2-[(5-formyl-1,3-benzodioxol-4-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is BEHUCJYVLMEPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-18(2,3)24-17(21)19-8-4-5-13(19)9-14-12(10-20)6-7-15-16(14)23-11-22-15/h6-7,10,13H,4-5,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 2-[(5-formyl-1,3-benzodioxol-4-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(5-formyl-1,3-benzodioxol-4-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-formyl-1,3-benzodioxol-4-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 145138519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).