2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzodioxol-5-yl)carbamate

C22H22FN3O5 — CID 10741137

IUPAC2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzodioxol-5-yl)carbamate
SMILESO=C(Nc1ccc2c(c1)OCO2)OCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H22FN3O5/c23-15-1-3-17-19(11-15)31-25-21(17)14-5-7-26(8-6-14)9-10-28-22(27)24-16-2-4-18-20(12-16)30-13-29-18/h1-4,11-12,14H,5-10,13H2,(H,24,27)
InChIKeyXHKWBNIAXJYXAD-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.12
Rot. Bonds5

About 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzodioxol-5-yl)carbamate

2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzodioxol-5-yl)carbamate (PubChem CID 10741137) has the molecular formula C22H22FN3O5 and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzodioxol-5-yl)carbamate.

Molecular Properties

Compound Name2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzodioxol-5-yl)carbamate
PubChem CID10741137
Molecular FormulaC22H22FN3O5
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzodioxol-5-yl)carbamate
SMILESO=C(Nc1ccc2c(c1)OCO2)OCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H22FN3O5/c23-15-1-3-17-19(11-15)31-25-21(17)14-5-7-26(8-6-14)9-10-28-22(27)24-16-2-4-18-20(12-16)30-13-29-18/h1-4,11-12,14H,5-10,13H2,(H,24,27)
InChIKeyXHKWBNIAXJYXAD-UHFFFAOYSA-N
XLogP4.12
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzodioxol-5-yl)carbamate?
The IUPAC name of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzodioxol-5-yl)carbamate (CID 10741137) is 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzodioxol-5-yl)carbamate.
What is the SMILES notation for 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzodioxol-5-yl)carbamate?
The canonical SMILES for 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzodioxol-5-yl)carbamate is O=C(Nc1ccc2c(c1)OCO2)OCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzodioxol-5-yl)carbamate?
The InChIKey is XHKWBNIAXJYXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5/c23-15-1-3-17-19(11-15)31-25-21(17)14-5-7-26(8-6-14)9-10-28-22(27)24-16-2-4-18-20(12-16)30-13-29-18/h1-4,11-12,14H,5-10,13H2,(H,24,27).
What are the key properties of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzodioxol-5-yl)carbamate?
2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzodioxol-5-yl)carbamate has a molecular weight of 427.43 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 10741137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).