(7R,8R)-7,8-dihydroxy-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxa-2-azaspiro[3.4]octane-2-carboxamide

C12H19N5O4 — CID 166350661

IUPAC(7R,8R)-7,8-dihydroxy-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxa-2-azaspiro[3.4]octane-2-carboxamide
SMILESCC(NC(=O)N1CC2(C1)OC[C@@H](O)[C@H]2O)c1ncnn1C
InChIInChI=1S/C12H19N5O4/c1-7(10-13-6-14-16(10)2)15-11(20)17-4-12(5-17)9(19)8(18)3-21-12/h6-9,18-19H,3-5H2,1-2H3,(H,15,20)/t7?,8-,9-/m1/s1
InChIKeyKDLOFDBYDJBQNI-CFCGPWAMSA-N
MW297.31 g/mol
LogP-1.61
Rot. Bonds2

About (7R,8R)-7,8-dihydroxy-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxa-2-azaspiro[3.4]octane-2-carboxamide

(7R,8R)-7,8-dihydroxy-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxa-2-azaspiro[3.4]octane-2-carboxamide (PubChem CID 166350661) has the molecular formula C12H19N5O4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (7R,8R)-7,8-dihydroxy-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxa-2-azaspiro[3.4]octane-2-carboxamide.

Molecular Properties

Compound Name(7R,8R)-7,8-dihydroxy-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxa-2-azaspiro[3.4]octane-2-carboxamide
PubChem CID166350661
Molecular FormulaC12H19N5O4
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC Name(7R,8R)-7,8-dihydroxy-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxa-2-azaspiro[3.4]octane-2-carboxamide
SMILESCC(NC(=O)N1CC2(C1)OC[C@@H](O)[C@H]2O)c1ncnn1C
InChIInChI=1S/C12H19N5O4/c1-7(10-13-6-14-16(10)2)15-11(20)17-4-12(5-17)9(19)8(18)3-21-12/h6-9,18-19H,3-5H2,1-2H3,(H,15,20)/t7?,8-,9-/m1/s1
InChIKeyKDLOFDBYDJBQNI-CFCGPWAMSA-N
XLogP-1.61
TPSA112.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-1.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7R,8R)-7,8-dihydroxy-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxa-2-azaspiro[3.4]octane-2-carboxamide?
The IUPAC name of (7R,8R)-7,8-dihydroxy-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxa-2-azaspiro[3.4]octane-2-carboxamide (CID 166350661) is (7R,8R)-7,8-dihydroxy-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxa-2-azaspiro[3.4]octane-2-carboxamide.
What is the SMILES notation for (7R,8R)-7,8-dihydroxy-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxa-2-azaspiro[3.4]octane-2-carboxamide?
The canonical SMILES for (7R,8R)-7,8-dihydroxy-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxa-2-azaspiro[3.4]octane-2-carboxamide is CC(NC(=O)N1CC2(C1)OC[C@@H](O)[C@H]2O)c1ncnn1C.
What is the InChIKey of (7R,8R)-7,8-dihydroxy-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxa-2-azaspiro[3.4]octane-2-carboxamide?
The InChIKey is KDLOFDBYDJBQNI-CFCGPWAMSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-7(10-13-6-14-16(10)2)15-11(20)17-4-12(5-17)9(19)8(18)3-21-12/h6-9,18-19H,3-5H2,1-2H3,(H,15,20)/t7?,8-,9-/m1/s1.
What are the key properties of (7R,8R)-7,8-dihydroxy-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxa-2-azaspiro[3.4]octane-2-carboxamide?
(7R,8R)-7,8-dihydroxy-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxa-2-azaspiro[3.4]octane-2-carboxamide has a molecular weight of 297.31 g/mol, XLogP of -1.61, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R)-7,8-dihydroxy-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxa-2-azaspiro[3.4]octane-2-carboxamide is sourced from PubChem (CID 166350661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).