2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methoxy-4-oxobutanoic acid

C11H16O4 — CID 58501786

IUPAC2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)CC(C(=O)O)C1C[C@@H]2C[C@@H]2C1
InChIInChI=1S/C11H16O4/c1-15-10(12)5-9(11(13)14)8-3-6-2-7(6)4-8/h6-9H,2-5H2,1H3,(H,13,14)/t6-,7+,8?,9?
InChIKeyRLOAPPZTAWWUSQ-QPIHLSAKSA-N
MW212.24 g/mol
LogP1.30
Rot. Bonds4

About 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methoxy-4-oxobutanoic acid

2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methoxy-4-oxobutanoic acid (PubChem CID 58501786) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methoxy-4-oxobutanoic acid
PubChem CID58501786
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)CC(C(=O)O)C1C[C@@H]2C[C@@H]2C1
InChIInChI=1S/C11H16O4/c1-15-10(12)5-9(11(13)14)8-3-6-2-7(6)4-8/h6-9H,2-5H2,1H3,(H,13,14)/t6-,7+,8?,9?
InChIKeyRLOAPPZTAWWUSQ-QPIHLSAKSA-N
XLogP1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methoxy-4-oxobutanoic acid (CID 58501786) is 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methoxy-4-oxobutanoic acid is COC(=O)CC(C(=O)O)C1C[C@@H]2C[C@@H]2C1.
What is the InChIKey of 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methoxy-4-oxobutanoic acid?
The InChIKey is RLOAPPZTAWWUSQ-QPIHLSAKSA-N. The full InChI is InChI=1S/C11H16O4/c1-15-10(12)5-9(11(13)14)8-3-6-2-7(6)4-8/h6-9H,2-5H2,1H3,(H,13,14)/t6-,7+,8?,9?.
What are the key properties of 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methoxy-4-oxobutanoic acid?
2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methoxy-4-oxobutanoic acid has a molecular weight of 212.24 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 58501786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).