(3S,4R,5S,6S,7S)-7-(hydroxymethyl)-6-methoxy-1-azabicyclo[3.2.0]heptane-3,4-diol

C8H15NO4 — CID 102127448

IUPAC(3S,4R,5S,6S,7S)-7-(hydroxymethyl)-6-methoxy-1-azabicyclo[3.2.0]heptane-3,4-diol
SMILESCO[C@@H]1[C@@H]2[C@@H](O)[C@@H](O)CN2[C@H]1CO
InChIInChI=1S/C8H15NO4/c1-13-8-4(3-10)9-2-5(11)7(12)6(8)9/h4-8,10-12H,2-3H2,1H3/t4-,5-,6-,7-,8-/m0/s1
InChIKeyWLAPBPAUXWQDJU-WXUMCUSRSA-N
MW189.21 g/mol
LogP-2.22
Rot. Bonds2

About (3S,4R,5S,6S,7S)-7-(hydroxymethyl)-6-methoxy-1-azabicyclo[3.2.0]heptane-3,4-diol

(3S,4R,5S,6S,7S)-7-(hydroxymethyl)-6-methoxy-1-azabicyclo[3.2.0]heptane-3,4-diol (PubChem CID 102127448) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (3S,4R,5S,6S,7S)-7-(hydroxymethyl)-6-methoxy-1-azabicyclo[3.2.0]heptane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5S,6S,7S)-7-(hydroxymethyl)-6-methoxy-1-azabicyclo[3.2.0]heptane-3,4-diol
PubChem CID102127448
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(3S,4R,5S,6S,7S)-7-(hydroxymethyl)-6-methoxy-1-azabicyclo[3.2.0]heptane-3,4-diol
SMILESCO[C@@H]1[C@@H]2[C@@H](O)[C@@H](O)CN2[C@H]1CO
InChIInChI=1S/C8H15NO4/c1-13-8-4(3-10)9-2-5(11)7(12)6(8)9/h4-8,10-12H,2-3H2,1H3/t4-,5-,6-,7-,8-/m0/s1
InChIKeyWLAPBPAUXWQDJU-WXUMCUSRSA-N
XLogP-2.22
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-2.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2S,5R,6R,7R,8R)-5-(hydroxymethyl)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 11303686
(2S,3S,4S)-1,2-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 67860397
(3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
CID 71316559
(2R,3R,4R)-2-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol;tungsten
CID 59014492
(1S,2R,3R,6S,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol;tris((1R,2R,3R,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol);iodo-bis(sulfanylidene)-sulfanylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane
CID 160629009
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(trimethylsilylmethyl)piperidine-3,4,5-triol
CID 15218073
(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11816841
(2R,3R,4S,5R)-2-(hydroxymethyl)-1-(9-methoxynonyl)piperidine-3,4,5-triol
CID 132608579
(2R,3R,4R)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 10103686
(2S,3R,4R,5S)-1-tert-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 130313759
(2S,3S,4S)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 10464837
(1R,2R,3R,6R,7S,8S)-6-fluoro-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 171345019

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6S,7S)-7-(hydroxymethyl)-6-methoxy-1-azabicyclo[3.2.0]heptane-3,4-diol?
The IUPAC name of (3S,4R,5S,6S,7S)-7-(hydroxymethyl)-6-methoxy-1-azabicyclo[3.2.0]heptane-3,4-diol (CID 102127448) is (3S,4R,5S,6S,7S)-7-(hydroxymethyl)-6-methoxy-1-azabicyclo[3.2.0]heptane-3,4-diol.
What is the SMILES notation for (3S,4R,5S,6S,7S)-7-(hydroxymethyl)-6-methoxy-1-azabicyclo[3.2.0]heptane-3,4-diol?
The canonical SMILES for (3S,4R,5S,6S,7S)-7-(hydroxymethyl)-6-methoxy-1-azabicyclo[3.2.0]heptane-3,4-diol is CO[C@@H]1[C@@H]2[C@@H](O)[C@@H](O)CN2[C@H]1CO.
What is the InChIKey of (3S,4R,5S,6S,7S)-7-(hydroxymethyl)-6-methoxy-1-azabicyclo[3.2.0]heptane-3,4-diol?
The InChIKey is WLAPBPAUXWQDJU-WXUMCUSRSA-N. The full InChI is InChI=1S/C8H15NO4/c1-13-8-4(3-10)9-2-5(11)7(12)6(8)9/h4-8,10-12H,2-3H2,1H3/t4-,5-,6-,7-,8-/m0/s1.
What are the key properties of (3S,4R,5S,6S,7S)-7-(hydroxymethyl)-6-methoxy-1-azabicyclo[3.2.0]heptane-3,4-diol?
(3S,4R,5S,6S,7S)-7-(hydroxymethyl)-6-methoxy-1-azabicyclo[3.2.0]heptane-3,4-diol has a molecular weight of 189.21 g/mol, XLogP of -2.22, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6S,7S)-7-(hydroxymethyl)-6-methoxy-1-azabicyclo[3.2.0]heptane-3,4-diol is sourced from PubChem (CID 102127448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).