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

C25H26FN3O5 — CID 10719058

IUPAC[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl N-(1,3-benzodioxol-5-yl)carbamate
SMILESO=C(Nc1ccc2c(c1)OCO2)OC[C@H]1C[C@@H]1CN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C25H26FN3O5/c26-18-1-3-20-22(10-18)34-28-24(20)15-5-7-29(8-6-15)12-16-9-17(16)13-31-25(30)27-19-2-4-21-23(11-19)33-14-32-21/h1-4,10-11,15-17H,5-9,12-14H2,(H,27,30)/t16-,17-/m1/s1
InChIKeyCRFNGJMLJDGMMH-IAGOWNOFSA-N
MW467.50 g/mol
LogP4.76
Rot. Bonds6

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

[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl N-(1,3-benzodioxol-5-yl)carbamate (PubChem CID 10719058) has the molecular formula C25H26FN3O5 and a molecular weight of 467.50 g/mol. Its IUPAC name is [(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl N-(1,3-benzodioxol-5-yl)carbamate.

Molecular Properties

Compound Name[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl N-(1,3-benzodioxol-5-yl)carbamate
PubChem CID10719058
Molecular FormulaC25H26FN3O5
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC Name[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl N-(1,3-benzodioxol-5-yl)carbamate
SMILESO=C(Nc1ccc2c(c1)OCO2)OC[C@H]1C[C@@H]1CN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C25H26FN3O5/c26-18-1-3-20-22(10-18)34-28-24(20)15-5-7-29(8-6-15)12-16-9-17(16)13-31-25(30)27-19-2-4-21-23(11-19)33-14-32-21/h1-4,10-11,15-17H,5-9,12-14H2,(H,27,30)/t16-,17-/m1/s1
InChIKeyCRFNGJMLJDGMMH-IAGOWNOFSA-N
XLogP4.76
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S,2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]cyclohexyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 10624595
O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamothioate
CID 15300997
N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide
CID 25206707
4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 127040486
N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide
CID 15391752
[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylpropyl] N-methylcarbamate
CID 67071116
2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetamide
CID 46970344
N-tert-butyl-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]acetamide
CID 155980716
6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
CID 174359166
[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] N-butylcarbamate
CID 67591930
[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 7,8-dihydro-[1,3]dioxolo[4,5-e]indole-6-carboxylate
CID 10530555
[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 127042412

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl N-(1,3-benzodioxol-5-yl)carbamate?
The IUPAC name of [(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl N-(1,3-benzodioxol-5-yl)carbamate (CID 10719058) is [(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl N-(1,3-benzodioxol-5-yl)carbamate.
What is the SMILES notation for [(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl N-(1,3-benzodioxol-5-yl)carbamate?
The canonical SMILES for [(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl N-(1,3-benzodioxol-5-yl)carbamate is O=C(Nc1ccc2c(c1)OCO2)OC[C@H]1C[C@@H]1CN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of [(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl N-(1,3-benzodioxol-5-yl)carbamate?
The InChIKey is CRFNGJMLJDGMMH-IAGOWNOFSA-N. The full InChI is InChI=1S/C25H26FN3O5/c26-18-1-3-20-22(10-18)34-28-24(20)15-5-7-29(8-6-15)12-16-9-17(16)13-31-25(30)27-19-2-4-21-23(11-19)33-14-32-21/h1-4,10-11,15-17H,5-9,12-14H2,(H,27,30)/t16-,17-/m1/s1.
What are the key properties of [(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl N-(1,3-benzodioxol-5-yl)carbamate?
[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl N-(1,3-benzodioxol-5-yl)carbamate has a molecular weight of 467.50 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl N-(1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 10719058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).