(2S,3R)-2-(3-ethynyl-1-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanamide

C13H21N3O2 — CID 139379451

IUPAC(2S,3R)-2-(3-ethynyl-1-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanamide
SMILESC#CC1N([C@H](C(N)=O)[C@@H](C)O)C(C)C12CCCN2
InChIInChI=1S/C13H21N3O2/c1-4-10-13(6-5-7-15-13)9(3)16(10)11(8(2)17)12(14)18/h1,8-11,15,17H,5-7H2,2-3H3,(H2,14,18)/t8-,9?,10?,11+,13?/m1/s1
InChIKeyLGAZDLPTSLOPLB-IITNWZNOSA-N
MW251.33 g/mol
LogP-0.95
Rot. Bonds3

About (2S,3R)-2-(3-ethynyl-1-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanamide

(2S,3R)-2-(3-ethynyl-1-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanamide (PubChem CID 139379451) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2S,3R)-2-(3-ethynyl-1-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanamide.

Molecular Properties

Compound Name(2S,3R)-2-(3-ethynyl-1-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanamide
PubChem CID139379451
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(2S,3R)-2-(3-ethynyl-1-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanamide
SMILESC#CC1N([C@H](C(N)=O)[C@@H](C)O)C(C)C12CCCN2
InChIInChI=1S/C13H21N3O2/c1-4-10-13(6-5-7-15-13)9(3)16(10)11(8(2)17)12(14)18/h1,8-11,15,17H,5-7H2,2-3H3,(H2,14,18)/t8-,9?,10?,11+,13?/m1/s1
InChIKeyLGAZDLPTSLOPLB-IITNWZNOSA-N
XLogP-0.95
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(3-ethynyl-1-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanamide?
The IUPAC name of (2S,3R)-2-(3-ethynyl-1-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanamide (CID 139379451) is (2S,3R)-2-(3-ethynyl-1-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanamide.
What is the SMILES notation for (2S,3R)-2-(3-ethynyl-1-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanamide?
The canonical SMILES for (2S,3R)-2-(3-ethynyl-1-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanamide is C#CC1N([C@H](C(N)=O)[C@@H](C)O)C(C)C12CCCN2.
What is the InChIKey of (2S,3R)-2-(3-ethynyl-1-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanamide?
The InChIKey is LGAZDLPTSLOPLB-IITNWZNOSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-10-13(6-5-7-15-13)9(3)16(10)11(8(2)17)12(14)18/h1,8-11,15,17H,5-7H2,2-3H3,(H2,14,18)/t8-,9?,10?,11+,13?/m1/s1.
What are the key properties of (2S,3R)-2-(3-ethynyl-1-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanamide?
(2S,3R)-2-(3-ethynyl-1-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanamide has a molecular weight of 251.33 g/mol, XLogP of -0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(3-ethynyl-1-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanamide is sourced from PubChem (CID 139379451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).