ethyl (1S,4S,5R,6R,7R)-4,5-dihydroxy-7-(hydroxymethyl)-2-azabicyclo[4.1.0]heptane-2-carboxylate

C10H17NO5 — CID 177459992

IUPACethyl (1S,4S,5R,6R,7R)-4,5-dihydroxy-7-(hydroxymethyl)-2-azabicyclo[4.1.0]heptane-2-carboxylate
SMILESCCOC(=O)N1C[C@H](O)[C@H](O)[C@@H]2[C@@H](CO)[C@@H]21
InChIInChI=1S/C10H17NO5/c1-2-16-10(15)11-3-6(13)9(14)7-5(4-12)8(7)11/h5-9,12-14H,2-4H2,1H3/t5-,6+,7-,8+,9+/m1/s1
InChIKeyVJSGZGDKIBLAEF-DMAGGPPCSA-N
MW231.25 g/mol
LogP-1.21
Rot. Bonds2

About ethyl (1S,4S,5R,6R,7R)-4,5-dihydroxy-7-(hydroxymethyl)-2-azabicyclo[4.1.0]heptane-2-carboxylate

ethyl (1S,4S,5R,6R,7R)-4,5-dihydroxy-7-(hydroxymethyl)-2-azabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 177459992) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl (1S,4S,5R,6R,7R)-4,5-dihydroxy-7-(hydroxymethyl)-2-azabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5R,6R,7R)-4,5-dihydroxy-7-(hydroxymethyl)-2-azabicyclo[4.1.0]heptane-2-carboxylate
PubChem CID177459992
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Nameethyl (1S,4S,5R,6R,7R)-4,5-dihydroxy-7-(hydroxymethyl)-2-azabicyclo[4.1.0]heptane-2-carboxylate
SMILESCCOC(=O)N1C[C@H](O)[C@H](O)[C@@H]2[C@@H](CO)[C@@H]21
InChIInChI=1S/C10H17NO5/c1-2-16-10(15)11-3-6(13)9(14)7-5(4-12)8(7)11/h5-9,12-14H,2-4H2,1H3/t5-,6+,7-,8+,9+/m1/s1
InChIKeyVJSGZGDKIBLAEF-DMAGGPPCSA-N
XLogP-1.21
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,4S,5R,6R,7R)-4,5-dihydroxy-7-(hydroxymethyl)-2-azabicyclo[4.1.0]heptane-2-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5R,6R,7R)-4,5-dihydroxy-7-(hydroxymethyl)-2-azabicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,4S,5R,6R,7R)-4,5-dihydroxy-7-(hydroxymethyl)-2-azabicyclo[4.1.0]heptane-2-carboxylate (CID 177459992) is ethyl (1S,4S,5R,6R,7R)-4,5-dihydroxy-7-(hydroxymethyl)-2-azabicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5R,6R,7R)-4,5-dihydroxy-7-(hydroxymethyl)-2-azabicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,4S,5R,6R,7R)-4,5-dihydroxy-7-(hydroxymethyl)-2-azabicyclo[4.1.0]heptane-2-carboxylate is CCOC(=O)N1C[C@H](O)[C@H](O)[C@@H]2[C@@H](CO)[C@@H]21.
What is the InChIKey of ethyl (1S,4S,5R,6R,7R)-4,5-dihydroxy-7-(hydroxymethyl)-2-azabicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is VJSGZGDKIBLAEF-DMAGGPPCSA-N. The full InChI is InChI=1S/C10H17NO5/c1-2-16-10(15)11-3-6(13)9(14)7-5(4-12)8(7)11/h5-9,12-14H,2-4H2,1H3/t5-,6+,7-,8+,9+/m1/s1.
What are the key properties of ethyl (1S,4S,5R,6R,7R)-4,5-dihydroxy-7-(hydroxymethyl)-2-azabicyclo[4.1.0]heptane-2-carboxylate?
ethyl (1S,4S,5R,6R,7R)-4,5-dihydroxy-7-(hydroxymethyl)-2-azabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 231.25 g/mol, XLogP of -1.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,5R,6R,7R)-4,5-dihydroxy-7-(hydroxymethyl)-2-azabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 177459992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).