(1S,4S)-3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid

C11H16O4 — CID 18634651

IUPAC(1S,4S)-3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)CC1C(C(=O)O)[C@H]2CC[C@H]1C2
InChIInChI=1S/C11H16O4/c1-15-9(12)5-8-6-2-3-7(4-6)10(8)11(13)14/h6-8,10H,2-5H2,1H3,(H,13,14)/t6-,7-,8?,10?/m0/s1
InChIKeySIONJECNYSXZND-KEMUHUQJSA-N
MW212.24 g/mol
LogP1.30
Rot. Bonds3

About (1S,4S)-3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18634651) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (1S,4S)-3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID18634651
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(1S,4S)-3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)CC1C(C(=O)O)[C@H]2CC[C@H]1C2
InChIInChI=1S/C11H16O4/c1-15-9(12)5-8-6-2-3-7(4-6)10(8)11(13)14/h6-8,10H,2-5H2,1H3,(H,13,14)/t6-,7-,8?,10?/m0/s1
InChIKeySIONJECNYSXZND-KEMUHUQJSA-N
XLogP1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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 (1S,4S)-3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4S)-3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 18634651) is (1S,4S)-3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4S)-3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)CC1C(C(=O)O)[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,4S)-3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SIONJECNYSXZND-KEMUHUQJSA-N. The full InChI is InChI=1S/C11H16O4/c1-15-9(12)5-8-6-2-3-7(4-6)10(8)11(13)14/h6-8,10H,2-5H2,1H3,(H,13,14)/t6-,7-,8?,10?/m0/s1.
What are the key properties of (1S,4S)-3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4S)-3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 18634651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).