tert-butyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-propylpiperidine-3-carboxylate

C21H30ClNO4 — CID 155330266

IUPACtert-butyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-propylpiperidine-3-carboxylate
SMILESCCCN1CCCC(C(=O)OC(C)(C)C)C1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C21H30ClNO4/c1-5-8-23-9-6-7-15(20(24)27-21(2,3)4)17(23)10-14-11-18-19(12-16(14)22)26-13-25-18/h11-12,15,17H,5-10,13H2,1-4H3
InChIKeyKNUBNBYEXYTLFG-UHFFFAOYSA-N
MW395.93 g/mol
LogP4.44
Rot. Bonds5

About tert-butyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-propylpiperidine-3-carboxylate

tert-butyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-propylpiperidine-3-carboxylate (PubChem CID 155330266) has the molecular formula C21H30ClNO4 and a molecular weight of 395.93 g/mol. Its IUPAC name is tert-butyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-propylpiperidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-propylpiperidine-3-carboxylate
PubChem CID155330266
Molecular FormulaC21H30ClNO4
Molecular Weight395.93 g/mol
Exact Mass395.19
IUPAC Nametert-butyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-propylpiperidine-3-carboxylate
SMILESCCCN1CCCC(C(=O)OC(C)(C)C)C1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C21H30ClNO4/c1-5-8-23-9-6-7-15(20(24)27-21(2,3)4)17(23)10-14-11-18-19(12-16(14)22)26-13-25-18/h11-12,15,17H,5-10,13H2,1-4H3
InChIKeyKNUBNBYEXYTLFG-UHFFFAOYSA-N
XLogP4.44
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-propylpiperidine-3-carboxylate?
The IUPAC name of tert-butyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-propylpiperidine-3-carboxylate (CID 155330266) is tert-butyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-propylpiperidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-propylpiperidine-3-carboxylate?
The canonical SMILES for tert-butyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-propylpiperidine-3-carboxylate is CCCN1CCCC(C(=O)OC(C)(C)C)C1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of tert-butyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-propylpiperidine-3-carboxylate?
The InChIKey is KNUBNBYEXYTLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClNO4/c1-5-8-23-9-6-7-15(20(24)27-21(2,3)4)17(23)10-14-11-18-19(12-16(14)22)26-13-25-18/h11-12,15,17H,5-10,13H2,1-4H3.
What are the key properties of tert-butyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-propylpiperidine-3-carboxylate?
tert-butyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-propylpiperidine-3-carboxylate has a molecular weight of 395.93 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-propylpiperidine-3-carboxylate is sourced from PubChem (CID 155330266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).