(3S,4R)-9-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

C17H29N3O3 — CID 165418440

IUPAC(3S,4R)-9-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCCn1nc(C)c(CN2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)c1C
InChIInChI=1S/C17H29N3O3/c1-4-20-13(3)14(12(2)18-20)10-19-7-5-17(6-8-19)9-15(21)16(22)11-23-17/h15-16,21-22H,4-11H2,1-3H3/t15-,16+/m1/s1
InChIKeyPXGKIYWSFNUCFK-CVEARBPZSA-N
MW323.44 g/mol
LogP1.00
Rot. Bonds3

About (3S,4R)-9-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

(3S,4R)-9-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (PubChem CID 165418440) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is (3S,4R)-9-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-9-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
PubChem CID165418440
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name(3S,4R)-9-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCCn1nc(C)c(CN2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)c1C
InChIInChI=1S/C17H29N3O3/c1-4-20-13(3)14(12(2)18-20)10-19-7-5-17(6-8-19)9-15(21)16(22)11-23-17/h15-16,21-22H,4-11H2,1-3H3/t15-,16+/m1/s1
InChIKeyPXGKIYWSFNUCFK-CVEARBPZSA-N
XLogP1.00
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-9-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The IUPAC name of (3S,4R)-9-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (CID 165418440) is (3S,4R)-9-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.
What is the SMILES notation for (3S,4R)-9-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The canonical SMILES for (3S,4R)-9-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is CCn1nc(C)c(CN2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)c1C.
What is the InChIKey of (3S,4R)-9-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The InChIKey is PXGKIYWSFNUCFK-CVEARBPZSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-4-20-13(3)14(12(2)18-20)10-19-7-5-17(6-8-19)9-15(21)16(22)11-23-17/h15-16,21-22H,4-11H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of (3S,4R)-9-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
(3S,4R)-9-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol has a molecular weight of 323.44 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-9-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is sourced from PubChem (CID 165418440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).