1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol

C19H28N2O4S — CID 131678633

IUPAC1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol
SMILESO=S(=O)(c1ccccc1)N1CCC2(CC1)COC(CN1CCC(O)C1)C2
InChIInChI=1S/C19H28N2O4S/c22-16-6-9-20(13-16)14-17-12-19(15-25-17)7-10-21(11-8-19)26(23,24)18-4-2-1-3-5-18/h1-5,16-17,22H,6-15H2
InChIKeyYXOANTPAAHEZPW-UHFFFAOYSA-N
MW380.51 g/mol
LogP1.31
Rot. Bonds4

About 1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol

1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol (PubChem CID 131678633) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol
PubChem CID131678633
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol
SMILESO=S(=O)(c1ccccc1)N1CCC2(CC1)COC(CN1CCC(O)C1)C2
InChIInChI=1S/C19H28N2O4S/c22-16-6-9-20(13-16)14-17-12-19(15-25-17)7-10-21(11-8-19)26(23,24)18-4-2-1-3-5-18/h1-5,16-17,22H,6-15H2
InChIKeyYXOANTPAAHEZPW-UHFFFAOYSA-N
XLogP1.31
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-4-methylpiperidin-3-ol;2,2,2-trifluoroacetic acid
CID 155867071
8-(benzenesulfonyl)-3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decane
CID 131678624
1-[[8-(2-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 155868398
1-[(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]piperidin-4-ol;2,2,2-trifluoroacetic acid
CID 171695274
2-(4-hydroxyphenyl)-1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155868291
3-[(3-methylpiperidin-1-yl)methyl]-8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155867730
1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-pyridin-3-ylpropan-1-one
CID 131678862
7-(benzenesulfonyl)-2-oxa-7-azaspiro[3.5]nonane
CID 97399392
(3R)-3-(methoxymethyl)-8-(3-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decane
CID 97473995
[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131678797
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409
(3R)-1-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl]pyrrolidin-3-ol
CID 66917412

Frequently Asked Questions

What is the IUPAC name of 1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol (CID 131678633) is 1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol is O=S(=O)(c1ccccc1)N1CCC2(CC1)COC(CN1CCC(O)C1)C2.
What is the InChIKey of 1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol?
The InChIKey is YXOANTPAAHEZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c22-16-6-9-20(13-16)14-17-12-19(15-25-17)7-10-21(11-8-19)26(23,24)18-4-2-1-3-5-18/h1-5,16-17,22H,6-15H2.
What are the key properties of 1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol?
1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol has a molecular weight of 380.51 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 131678633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).