azetidine;tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)butanoate

C18H26ClNO4 — CID 155724616

IUPACazetidine;tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)butanoate
SMILESC1CNC1.CC(C)(C)OC(=O)CCCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C15H19ClO4.C3H7N/c1-15(2,3)20-14(17)6-4-5-10-7-12-13(8-11(10)16)19-9-18-12;1-2-4-3-1/h7-8H,4-6,9H2,1-3H3;4H,1-3H2
InChIKeyPKCIMINXZNACSA-UHFFFAOYSA-N
MW355.86 g/mol
LogP3.71
Rot. Bonds4

About azetidine;tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)butanoate

azetidine;tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)butanoate (PubChem CID 155724616) has the molecular formula C18H26ClNO4 and a molecular weight of 355.86 g/mol. Its IUPAC name is azetidine;tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)butanoate.

Molecular Properties

Compound Nameazetidine;tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)butanoate
PubChem CID155724616
Molecular FormulaC18H26ClNO4
Molecular Weight355.86 g/mol
Exact Mass355.16
IUPAC Nameazetidine;tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)butanoate
SMILESC1CNC1.CC(C)(C)OC(=O)CCCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C15H19ClO4.C3H7N/c1-15(2,3)20-14(17)6-4-5-10-7-12-13(8-11(10)16)19-9-18-12;1-2-4-3-1/h7-8H,4-6,9H2,1-3H3;4H,1-3H2
InChIKeyPKCIMINXZNACSA-UHFFFAOYSA-N
XLogP3.71
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.86
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 607262
Dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 610974
Dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-ethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1336647
Ethyl 3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate
CID 20745502
Ethyl 3-(6-chloro-1,3-benzodioxol-5-yl)propanoate
CID 21218095
3-[6-chloro-1,3-benzodioxol-5-yl]-beta-(methoxycarbonyl)-N,N,N-trimethyl-propanaminium iodide
CID 23285598
[2-[(6-Chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium
CID 23285599
Methyl 3-[6-chloro-1,3-benzodioxol-5-yl]-alpha-[(dimethylamino)methyl]-propanoate
CID 23285600
Methyl 3-[6-chloro-1,3-benzodioxol-5-yl]-alpha-methylene-propanoate
CID 23285629
Ethyl 3-amino-4-(6-chloro-1,3-benzodioxol-5-yl)butanoate
CID 53884280
2-[(6-Chloro-1,3-benzodioxol-5-yl)methyl]-3-(dimethylamino)propanoic acid
CID 69690542
Ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-ethoxyprop-2-enoate
CID 70488407

Frequently Asked Questions

What is the IUPAC name of azetidine;tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)butanoate?
The IUPAC name of azetidine;tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)butanoate (CID 155724616) is azetidine;tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)butanoate.
What is the SMILES notation for azetidine;tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)butanoate?
The canonical SMILES for azetidine;tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)butanoate is C1CNC1.CC(C)(C)OC(=O)CCCc1cc2c(cc1Cl)OCO2.
What is the InChIKey of azetidine;tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)butanoate?
The InChIKey is PKCIMINXZNACSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4.C3H7N/c1-15(2,3)20-14(17)6-4-5-10-7-12-13(8-11(10)16)19-9-18-12;1-2-4-3-1/h7-8H,4-6,9H2,1-3H3;4H,1-3H2.
What are the key properties of azetidine;tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)butanoate?
azetidine;tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)butanoate has a molecular weight of 355.86 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine;tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)butanoate is sourced from PubChem (CID 155724616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).