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

C17H19NO4 — CID 177378823

IUPAC(1R,2S,3R,4S)-3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1c2ccccc2CN1C(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C17H19NO4/c1-9-11-5-3-2-4-10(11)8-18(9)16(19)14-12-6-7-13(22-12)15(14)17(20)21/h2-5,9,12-15H,6-8H2,1H3,(H,20,21)/t9?,12-,13+,14-,15+/m0/s1
InChIKeyYCGAVEFUQNHVGP-HKGGRFLBSA-N
MW301.34 g/mol
LogP1.97
Rot. Bonds2

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

(1R,2S,3R,4S)-3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 177378823) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID177378823
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(1R,2S,3R,4S)-3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1c2ccccc2CN1C(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C17H19NO4/c1-9-11-5-3-2-4-10(11)8-18(9)16(19)14-12-6-7-13(22-12)15(14)17(20)21/h2-5,9,12-15H,6-8H2,1H3,(H,20,21)/t9?,12-,13+,14-,15+/m0/s1
InChIKeyYCGAVEFUQNHVGP-HKGGRFLBSA-N
XLogP1.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-({[1-(2,5-Dimethylphenyl)ethyl]amino}carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 3242988
2-[1-(4-methylphenyl)propyl]hexahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione
CID 17024149
3-[(4-Fluorobenzyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 2887219
(1R,4S)-2-(phenethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid
CID 52944503
(1R,4S)-2-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid
CID 52946973
2-[Oxo-(2-phenylethylamino)methyl]-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid
CID 2887234
(2S)-2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-phenylpropanoic acid
CID 44330868
(2R)-2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-phenylpropanoic acid
CID 44331283
(1R,4S)-3-(benzylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 44435921
(1R,4S)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 44435922
(1R,4S)-3-(4-phenylbutylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 44435923
(1R,2S,3R,4S)-3-(1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 177378822

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 177378823) is (1R,2S,3R,4S)-3-(1-methyl-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-methyl-1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CC1c2ccccc2CN1C(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1R,2S,3R,4S)-3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is YCGAVEFUQNHVGP-HKGGRFLBSA-N. The full InChI is InChI=1S/C17H19NO4/c1-9-11-5-3-2-4-10(11)8-18(9)16(19)14-12-6-7-13(22-12)15(14)17(20)21/h2-5,9,12-15H,6-8H2,1H3,(H,20,21)/t9?,12-,13+,14-,15+/m0/s1.
What are the key properties of (1R,2S,3R,4S)-3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3R,4S)-3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 1.97, 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-methyl-1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 177378823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).