(3R,5S)-7-ethylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

C15H28N2O4S — CID 124520023

IUPAC(3R,5S)-7-ethylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESCCS(=O)(=O)N1CCOC[C@]2(C[C@H](CN3CCCC3)CO2)C1
InChIInChI=1S/C15H28N2O4S/c1-2-22(18,19)17-7-8-20-13-15(12-17)9-14(11-21-15)10-16-5-3-4-6-16/h14H,2-13H2,1H3/t14-,15+/m1/s1
InChIKeyGMHKFDBQJVURRU-CABCVRRESA-N
MW332.47 g/mol
LogP0.54
Rot. Bonds4

About (3R,5S)-7-ethylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

(3R,5S)-7-ethylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (PubChem CID 124520023) has the molecular formula C15H28N2O4S and a molecular weight of 332.47 g/mol. Its IUPAC name is (3R,5S)-7-ethylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.

Molecular Properties

Compound Name(3R,5S)-7-ethylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
PubChem CID124520023
Molecular FormulaC15H28N2O4S
Molecular Weight332.47 g/mol
Exact Mass332.18
IUPAC Name(3R,5S)-7-ethylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESCCS(=O)(=O)N1CCOC[C@]2(C[C@H](CN3CCCC3)CO2)C1
InChIInChI=1S/C15H28N2O4S/c1-2-22(18,19)17-7-8-20-13-15(12-17)9-14(11-21-15)10-16-5-3-4-6-16/h14H,2-13H2,1H3/t14-,15+/m1/s1
InChIKeyGMHKFDBQJVURRU-CABCVRRESA-N
XLogP0.54
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5R)-7-ethylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124520024
(3S,5S)-7-[(5-methylfuran-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814720
(3S,5R)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98778570
(3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98778571
(3R,5R)-7-(pyridin-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124520018
4-(cyclohexylmethyl)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 155875510
3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155839283
(3R,5S)-9-ethylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane
CID 97482295
1-(oxetan-3-ylmethyl)piperidine
CID 57169736
(6S)-8-ethylsulfonyl-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374543
(6R)-4-ethylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373125
7-ethylsulfonyl-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131656776

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-ethylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The IUPAC name of (3R,5S)-7-ethylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (CID 124520023) is (3R,5S)-7-ethylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.
What is the SMILES notation for (3R,5S)-7-ethylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The canonical SMILES for (3R,5S)-7-ethylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is CCS(=O)(=O)N1CCOC[C@]2(C[C@H](CN3CCCC3)CO2)C1.
What is the InChIKey of (3R,5S)-7-ethylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The InChIKey is GMHKFDBQJVURRU-CABCVRRESA-N. The full InChI is InChI=1S/C15H28N2O4S/c1-2-22(18,19)17-7-8-20-13-15(12-17)9-14(11-21-15)10-16-5-3-4-6-16/h14H,2-13H2,1H3/t14-,15+/m1/s1.
What are the key properties of (3R,5S)-7-ethylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
(3R,5S)-7-ethylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane has a molecular weight of 332.47 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-ethylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is sourced from PubChem (CID 124520023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).