3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutan-1-amine

C19H28F2N2OS — CID 169138537

IUPAC3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutan-1-amine
SMILESC[C@H]1C[C@@]2(CCN1CC1CC(N)C1)OCCc1cc(CC(F)F)sc12
InChIInChI=1S/C19H28F2N2OS/c1-12-10-19(3-4-23(12)11-13-6-15(22)7-13)18-14(2-5-24-19)8-16(25-18)9-17(20)21/h8,12-13,15,17H,2-7,9-11,22H2,1H3/t12-,13?,15?,19+/m0/s1
InChIKeyAMNAYNQZALSHAX-RALPTLIQSA-N
MW370.51 g/mol
LogP3.55
Rot. Bonds4

About 3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutan-1-amine

3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutan-1-amine (PubChem CID 169138537) has the molecular formula C19H28F2N2OS and a molecular weight of 370.51 g/mol. Its IUPAC name is 3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutan-1-amine
PubChem CID169138537
Molecular FormulaC19H28F2N2OS
Molecular Weight370.51 g/mol
Exact Mass370.19
IUPAC Name3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutan-1-amine
SMILESC[C@H]1C[C@@]2(CCN1CC1CC(N)C1)OCCc1cc(CC(F)F)sc12
InChIInChI=1S/C19H28F2N2OS/c1-12-10-19(3-4-23(12)11-13-6-15(22)7-13)18-14(2-5-24-19)8-16(25-18)9-17(20)21/h8,12-13,15,17H,2-7,9-11,22H2,1H3/t12-,13?,15?,19+/m0/s1
InChIKeyAMNAYNQZALSHAX-RALPTLIQSA-N
XLogP3.55
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutan-1-amine?
The IUPAC name of 3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutan-1-amine (CID 169138537) is 3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutan-1-amine?
The canonical SMILES for 3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutan-1-amine is C[C@H]1C[C@@]2(CCN1CC1CC(N)C1)OCCc1cc(CC(F)F)sc12.
What is the InChIKey of 3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutan-1-amine?
The InChIKey is AMNAYNQZALSHAX-RALPTLIQSA-N. The full InChI is InChI=1S/C19H28F2N2OS/c1-12-10-19(3-4-23(12)11-13-6-15(22)7-13)18-14(2-5-24-19)8-16(25-18)9-17(20)21/h8,12-13,15,17H,2-7,9-11,22H2,1H3/t12-,13?,15?,19+/m0/s1.
What are the key properties of 3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutan-1-amine?
3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutan-1-amine has a molecular weight of 370.51 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutan-1-amine is sourced from PubChem (CID 169138537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).