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

C11H15NO4 — CID 27449785

IUPAC(1S,2R,3R,4R)-3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)NC2CC2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C11H15NO4/c13-10(12-5-1-2-5)8-6-3-4-7(16-6)9(8)11(14)15/h5-9H,1-4H2,(H,12,13)(H,14,15)/t6-,7+,8+,9+/m1/s1
InChIKeyNLBCAKXDKDGQIX-XGEHTFHBSA-N
MW225.24 g/mol
LogP0.14
Rot. Bonds3

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

(1S,2R,3R,4R)-3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 27449785) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID27449785
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(1S,2R,3R,4R)-3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)NC2CC2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C11H15NO4/c13-10(12-5-1-2-5)8-6-3-4-7(16-6)9(8)11(14)15/h5-9H,1-4H2,(H,12,13)(H,14,15)/t6-,7+,8+,9+/m1/s1
InChIKeyNLBCAKXDKDGQIX-XGEHTFHBSA-N
XLogP0.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379037
(1S,2R,3R,4S)-3-(cyclohexylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98119148
(1R,4S)-3-(piperidin-4-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 71079834
potassium (1R,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 85469394
(1S,2R,3S,4S)-3-[[(1S,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98114397
(1R,2R,3S,4R)-3-[[(1S,5S)-3,3,5-trimethylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124719039
(1R,4S)-3-[(1-benzylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351961
(1R,2S,3S,4R)-3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124724586
(1R,2R,3S,4R)-3-[[3-(cyclopropylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124714469
3-(2-oxoethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 89326094
(1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351997
3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 144845992

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 27449785) is (1S,2R,3R,4R)-3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)NC2CC2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,3R,4R)-3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is NLBCAKXDKDGQIX-XGEHTFHBSA-N. The full InChI is InChI=1S/C11H15NO4/c13-10(12-5-1-2-5)8-6-3-4-7(16-6)9(8)11(14)15/h5-9H,1-4H2,(H,12,13)(H,14,15)/t6-,7+,8+,9+/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4R)-3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 225.24 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 27449785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).