4-[[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-4-oxobutanoic acid

C12H19NO5 — CID 133268560

IUPAC4-[[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-4-oxobutanoic acid
SMILESCOC[C@H]1[C@H](NC(=O)CCC(=O)O)[C@H]2CCO[C@H]21
InChIInChI=1S/C12H19NO5/c1-17-6-8-11(7-4-5-18-12(7)8)13-9(14)2-3-10(15)16/h7-8,11-12H,2-6H2,1H3,(H,13,14)(H,15,16)/t7-,8+,11-,12-/m1/s1
InChIKeyFDSXBGUXKAIQQN-IWXIMVSXSA-N
MW257.29 g/mol
LogP0.02
Rot. Bonds6

About 4-[[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-4-oxobutanoic acid

4-[[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-4-oxobutanoic acid (PubChem CID 133268560) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-[[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-4-oxobutanoic acid
PubChem CID133268560
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name4-[[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-4-oxobutanoic acid
SMILESCOC[C@H]1[C@H](NC(=O)CCC(=O)O)[C@H]2CCO[C@H]21
InChIInChI=1S/C12H19NO5/c1-17-6-8-11(7-4-5-18-12(7)8)13-9(14)2-3-10(15)16/h7-8,11-12H,2-6H2,1H3,(H,13,14)(H,15,16)/t7-,8+,11-,12-/m1/s1
InChIKeyFDSXBGUXKAIQQN-IWXIMVSXSA-N
XLogP0.02
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-4-oxobutanoic acid (CID 133268560) is 4-[[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-4-oxobutanoic acid is COC[C@H]1[C@H](NC(=O)CCC(=O)O)[C@H]2CCO[C@H]21.
What is the InChIKey of 4-[[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-4-oxobutanoic acid?
The InChIKey is FDSXBGUXKAIQQN-IWXIMVSXSA-N. The full InChI is InChI=1S/C12H19NO5/c1-17-6-8-11(7-4-5-18-12(7)8)13-9(14)2-3-10(15)16/h7-8,11-12H,2-6H2,1H3,(H,13,14)(H,15,16)/t7-,8+,11-,12-/m1/s1.
What are the key properties of 4-[[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-4-oxobutanoic acid?
4-[[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-4-oxobutanoic acid has a molecular weight of 257.29 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 133268560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).