(1S,2R,3S,4S)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C12H19NO4 — CID 98297201

IUPAC(1S,2R,3S,4S)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCN(CC)C(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C12H19NO4/c1-3-13(4-2)11(14)9-7-5-6-8(17-7)10(9)12(15)16/h7-10H,3-6H2,1-2H3,(H,15,16)/t7-,8-,9+,10-/m0/s1
InChIKeyQFZSQXMKHXQPGY-QEYWKRMJSA-N
MW241.29 g/mol
LogP0.73
Rot. Bonds4

About (1S,2R,3S,4S)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4S)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98297201) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98297201
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(1S,2R,3S,4S)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCN(CC)C(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C12H19NO4/c1-3-13(4-2)11(14)9-7-5-6-8(17-7)10(9)12(15)16/h7-10H,3-6H2,1-2H3,(H,15,16)/t7-,8-,9+,10-/m0/s1
InChIKeyQFZSQXMKHXQPGY-QEYWKRMJSA-N
XLogP0.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 98297201) is (1S,2R,3S,4S)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCN(CC)C(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,3S,4S)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QFZSQXMKHXQPGY-QEYWKRMJSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-13(4-2)11(14)9-7-5-6-8(17-7)10(9)12(15)16/h7-10H,3-6H2,1-2H3,(H,15,16)/t7-,8-,9+,10-/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98297201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).