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

C16H17NO4 — CID 177378822

IUPAC(1R,2S,3R,4S)-3-(1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](C(=O)N2Cc3ccccc3C2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C16H17NO4/c18-15(17-7-9-3-1-2-4-10(9)8-17)13-11-5-6-12(21-11)14(13)16(19)20/h1-4,11-14H,5-8H2,(H,19,20)/t11-,12+,13-,14+/m0/s1
InChIKeyRAEGDSIKUXAXFM-RFQIPJPRSA-N
MW287.31 g/mol
LogP1.41
Rot. Bonds2

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

(1R,2S,3R,4S)-3-(1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 177378822) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-(1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-(1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID177378822
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name(1R,2S,3R,4S)-3-(1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](C(=O)N2Cc3ccccc3C2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C16H17NO4/c18-15(17-7-9-3-1-2-4-10(9)8-17)13-11-5-6-12(21-11)14(13)16(19)20/h1-4,11-14H,5-8H2,(H,19,20)/t11-,12+,13-,14+/m0/s1
InChIKeyRAEGDSIKUXAXFM-RFQIPJPRSA-N
XLogP1.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R,3S,4R)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716964
(1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98266915
(1S,2R,3S,4R)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51400612
(1S,2R,3S,4S)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98267170
(1S,2S,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 7045423
(1S,2R,3S,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11879929
(1R,2S,3R,4R)-3-[4-(4-chlorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100729921
(1R,2S,3S,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124579431
(1S,2R,3R,4S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98124028
(1R,4S)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351952
(1R,2S,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124767591
potassium (1R,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 85469394

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-(1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-(1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 177378822) is (1R,2S,3R,4S)-3-(1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-(1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-(1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@H]1[C@@H](C(=O)N2Cc3ccccc3C2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2S,3R,4S)-3-(1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is RAEGDSIKUXAXFM-RFQIPJPRSA-N. The full InChI is InChI=1S/C16H17NO4/c18-15(17-7-9-3-1-2-4-10(9)8-17)13-11-5-6-12(21-11)14(13)16(19)20/h1-4,11-14H,5-8H2,(H,19,20)/t11-,12+,13-,14+/m0/s1.
What are the key properties of (1R,2S,3R,4S)-3-(1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3R,4S)-3-(1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-(1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 177378822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).