(1S,5R)-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine];formic acid

C17H28N4O6S — CID 171321640

IUPAC(1S,5R)-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine];formic acid
SMILESCCc1nnc(CN2[C@@H]3CC[C@H]2CC2(C3)CN(S(C)(=O)=O)CCO2)o1.O=CO
InChIInChI=1S/C16H26N4O4S.CH2O2/c1-3-14-17-18-15(24-14)10-20-12-4-5-13(20)9-16(8-12)11-19(6-7-23-16)25(2,21)22;2-1-3/h12-13H,3-11H2,1-2H3;1H,(H,2,3)/t12-,13+,16?;
InChIKeyGAXWMWKXWADYCB-VDZMBQAVSA-N
MW416.50 g/mol
LogP0.49
Rot. Bonds4

About (1S,5R)-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine];formic acid

(1S,5R)-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine];formic acid (PubChem CID 171321640) has the molecular formula C17H28N4O6S and a molecular weight of 416.50 g/mol. Its IUPAC name is (1S,5R)-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine];formic acid.

Molecular Properties

Compound Name(1S,5R)-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine];formic acid
PubChem CID171321640
Molecular FormulaC17H28N4O6S
Molecular Weight416.50 g/mol
Exact Mass416.17
IUPAC Name(1S,5R)-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine];formic acid
SMILESCCc1nnc(CN2[C@@H]3CC[C@H]2CC2(C3)CN(S(C)(=O)=O)CCO2)o1.O=CO
InChIInChI=1S/C16H26N4O4S.CH2O2/c1-3-14-17-18-15(24-14)10-20-12-4-5-13(20)9-16(8-12)11-19(6-7-23-16)25(2,21)22;2-1-3/h12-13H,3-11H2,1-2H3;1H,(H,2,3)/t12-,13+,16?;
InChIKeyGAXWMWKXWADYCB-VDZMBQAVSA-N
XLogP0.49
TPSA126.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (1S,5R)-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine];formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R,5S)-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]-1-phenylethanol
CID 154570826
4-methylsulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine
CID 165463206
8-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 131650651
1-(4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-pyridin-3-ylethanone
CID 131911352
9-tert-butyl-4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 126502697
2-ethyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole
CID 51074717
4-(cyclohexylmethyl)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 155875510
9-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
CID 56867345
2,2-ditert-butyl-4-methylsulfonylmorpholine
CID 140924945
4-[(5-methylfuran-2-yl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 118743620
2-cyclopentyl-9-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70717194
N-[(5S,9R)-2-methylsulfonyl-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-4-carboxamide
CID 124782327

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine];formic acid?
The IUPAC name of (1S,5R)-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine];formic acid (CID 171321640) is (1S,5R)-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine];formic acid.
What is the SMILES notation for (1S,5R)-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine];formic acid?
The canonical SMILES for (1S,5R)-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine];formic acid is CCc1nnc(CN2[C@@H]3CC[C@H]2CC2(C3)CN(S(C)(=O)=O)CCO2)o1.O=CO.
What is the InChIKey of (1S,5R)-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine];formic acid?
The InChIKey is GAXWMWKXWADYCB-VDZMBQAVSA-N. The full InChI is InChI=1S/C16H26N4O4S.CH2O2/c1-3-14-17-18-15(24-14)10-20-12-4-5-13(20)9-16(8-12)11-19(6-7-23-16)25(2,21)22;2-1-3/h12-13H,3-11H2,1-2H3;1H,(H,2,3)/t12-,13+,16?;.
What are the key properties of (1S,5R)-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine];formic acid?
(1S,5R)-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine];formic acid has a molecular weight of 416.50 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine];formic acid is sourced from PubChem (CID 171321640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).