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

C12H20N4O2 — CID 139379453

IUPAC(2S,3R)-2-[3-(cyanomethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide
SMILESC[C@@H](O)[C@@H](C(N)=O)N1CC2(CCCN2)C1CC#N
InChIInChI=1S/C12H20N4O2/c1-8(17)10(11(14)18)16-7-12(4-2-6-15-12)9(16)3-5-13/h8-10,15,17H,2-4,6-7H2,1H3,(H2,14,18)/t8-,9?,10+,12?/m1/s1
InChIKeyOOOKYARXFQUFGL-HUXNSBQSSA-N
MW252.32 g/mol
LogP-1.06
Rot. Bonds4

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

(2S,3R)-2-[3-(cyanomethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide (PubChem CID 139379453) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is (2S,3R)-2-[3-(cyanomethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide.

Molecular Properties

Compound Name(2S,3R)-2-[3-(cyanomethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide
PubChem CID139379453
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name(2S,3R)-2-[3-(cyanomethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide
SMILESC[C@@H](O)[C@@H](C(N)=O)N1CC2(CCCN2)C1CC#N
InChIInChI=1S/C12H20N4O2/c1-8(17)10(11(14)18)16-7-12(4-2-6-15-12)9(16)3-5-13/h8-10,15,17H,2-4,6-7H2,1H3,(H2,14,18)/t8-,9?,10+,12?/m1/s1
InChIKeyOOOKYARXFQUFGL-HUXNSBQSSA-N
XLogP-1.06
TPSA102.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[3-(cyanomethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide?
The IUPAC name of (2S,3R)-2-[3-(cyanomethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide (CID 139379453) is (2S,3R)-2-[3-(cyanomethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide.
What is the SMILES notation for (2S,3R)-2-[3-(cyanomethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide?
The canonical SMILES for (2S,3R)-2-[3-(cyanomethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide is C[C@@H](O)[C@@H](C(N)=O)N1CC2(CCCN2)C1CC#N.
What is the InChIKey of (2S,3R)-2-[3-(cyanomethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide?
The InChIKey is OOOKYARXFQUFGL-HUXNSBQSSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-8(17)10(11(14)18)16-7-12(4-2-6-15-12)9(16)3-5-13/h8-10,15,17H,2-4,6-7H2,1H3,(H2,14,18)/t8-,9?,10+,12?/m1/s1.
What are the key properties of (2S,3R)-2-[3-(cyanomethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide?
(2S,3R)-2-[3-(cyanomethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide has a molecular weight of 252.32 g/mol, XLogP of -1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[3-(cyanomethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide is sourced from PubChem (CID 139379453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).