1,1,1-trifluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate

C24H24F3NO7 — CID 135248738

IUPAC1,1,1-trifluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate
SMILESCC(OC(=O)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1)C(F)(F)F
InChIInChI=1S/C24H24F3NO7/c1-14(24(25,26)27)35-22(29)28-8-6-15(7-9-28)23(30,16-2-4-18-20(10-16)33-12-31-18)17-3-5-19-21(11-17)34-13-32-19/h2-5,10-11,14-15,30H,6-9,12-13H2,1H3
InChIKeyRPGIBNSIWCRXNH-UHFFFAOYSA-N
MW495.45 g/mol
LogP4.18
Rot. Bonds4

About 1,1,1-trifluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate

1,1,1-trifluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 135248738) has the molecular formula C24H24F3NO7 and a molecular weight of 495.45 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate
PubChem CID135248738
Molecular FormulaC24H24F3NO7
Molecular Weight495.45 g/mol
Exact Mass495.15
IUPAC Name1,1,1-trifluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate
SMILESCC(OC(=O)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1)C(F)(F)F
InChIInChI=1S/C24H24F3NO7/c1-14(24(25,26)27)35-22(29)28-8-6-15(7-9-28)23(30,16-2-4-18-20(10-16)33-12-31-18)17-3-5-19-21(11-17)34-13-32-19/h2-5,10-11,14-15,30H,6-9,12-13H2,1H3
InChIKeyRPGIBNSIWCRXNH-UHFFFAOYSA-N
XLogP4.18
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate (CID 135248738) is 1,1,1-trifluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate is CC(OC(=O)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is RPGIBNSIWCRXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO7/c1-14(24(25,26)27)35-22(29)28-8-6-15(7-9-28)23(30,16-2-4-18-20(10-16)33-12-31-18)17-3-5-19-21(11-17)34-13-32-19/h2-5,10-11,14-15,30H,6-9,12-13H2,1H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate?
1,1,1-trifluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 495.45 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 135248738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).