(5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine

C22H31F2N3O3S — CID 90102450

IUPAC(5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine
SMILESNC1C[C@@H](N2CCC3(CCN(S(=O)(=O)C4CC4)CC3)C2)COC1c1cc(F)ccc1F
InChIInChI=1S/C22H31F2N3O3S/c23-15-1-4-19(24)18(11-15)21-20(25)12-16(13-30-21)26-8-5-22(14-26)6-9-27(10-7-22)31(28,29)17-2-3-17/h1,4,11,16-17,20-21H,2-3,5-10,12-14,25H2/t16-,20?,21?/m1/s1
InChIKeyBJCMHOBGSHOPBN-YMTQGWHGSA-N
MW455.57 g/mol
LogP2.40
Rot. Bonds4

About (5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine

(5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine (PubChem CID 90102450) has the molecular formula C22H31F2N3O3S and a molecular weight of 455.57 g/mol. Its IUPAC name is (5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name(5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine
PubChem CID90102450
Molecular FormulaC22H31F2N3O3S
Molecular Weight455.57 g/mol
Exact Mass455.21
IUPAC Name(5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine
SMILESNC1C[C@@H](N2CCC3(CCN(S(=O)(=O)C4CC4)CC3)C2)COC1c1cc(F)ccc1F
InChIInChI=1S/C22H31F2N3O3S/c23-15-1-4-19(24)18(11-15)21-20(25)12-16(13-30-21)26-8-5-22(14-26)6-9-27(10-7-22)31(28,29)17-2-3-17/h1,4,11,16-17,20-21H,2-3,5-10,12-14,25H2/t16-,20?,21?/m1/s1
InChIKeyBJCMHOBGSHOPBN-YMTQGWHGSA-N
XLogP2.40
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
The IUPAC name of (5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine (CID 90102450) is (5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine.
What is the SMILES notation for (5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
The canonical SMILES for (5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine is NC1C[C@@H](N2CCC3(CCN(S(=O)(=O)C4CC4)CC3)C2)COC1c1cc(F)ccc1F.
What is the InChIKey of (5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
The InChIKey is BJCMHOBGSHOPBN-YMTQGWHGSA-N. The full InChI is InChI=1S/C22H31F2N3O3S/c23-15-1-4-19(24)18(11-15)21-20(25)12-16(13-30-21)26-8-5-22(14-26)6-9-27(10-7-22)31(28,29)17-2-3-17/h1,4,11,16-17,20-21H,2-3,5-10,12-14,25H2/t16-,20?,21?/m1/s1.
What are the key properties of (5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
(5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine has a molecular weight of 455.57 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine is sourced from PubChem (CID 90102450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).