(7aS)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid

C11H13NO4 — CID 67727585

IUPAC(7aS)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid
SMILESCOC(=O)N1C[C@H]2C=CC=CC2(C(=O)O)C1
InChIInChI=1S/C11H13NO4/c1-16-10(15)12-6-8-4-2-3-5-11(8,7-12)9(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)/t8-,11?/m1/s1
InChIKeyYSRMGDPVIVAJAZ-RZZZFEHKSA-N
MW223.23 g/mol
LogP0.88
Rot. Bonds1

About (7aS)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid

(7aS)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid (PubChem CID 67727585) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (7aS)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid.

Molecular Properties

Compound Name(7aS)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid
PubChem CID67727585
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(7aS)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid
SMILESCOC(=O)N1C[C@H]2C=CC=CC2(C(=O)O)C1
InChIInChI=1S/C11H13NO4/c1-16-10(15)12-6-8-4-2-3-5-11(8,7-12)9(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)/t8-,11?/m1/s1
InChIKeyYSRMGDPVIVAJAZ-RZZZFEHKSA-N
XLogP0.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate
CID 130738551
methyl 3-(hydroxymethyl)-3-methylazetidine-1-carboxylate
CID 170710981
2-amino-5-methoxycarbonyl-5-azaspiro[2.3]hexane-2-carboxylic acid
CID 84669304
[(3aS,7aR)-7a-(methoxycarbonylamino)-3,3a-dihydro-1H-isoindol-2-yl] methyl carbonate
CID 70345905
methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate
CID 126987071
methyl 3-aminoazetidine-1-carboxylate
CID 18331259
methyl 3,4-dihydroxypiperidine-1-carboxylate
CID 12575843
methyl (3S,5R)-3,5-dimethyl-4-(methylamino)piperazine-1-carboxylate
CID 146514103
methyl 3-(1-aminocyclopropyl)azetidine-1-carboxylate
CID 83905819
methyl 3-methylsulfonylazetidine-1-carboxylate
CID 176706532
methyl (1R,2R,6S,7S,11S)-13-azapentacyclo[8.4.0.01,11.02,6.07,11]tetradec-8-ene-13-carboxylate
CID 11481969
methyl (3S,4S)-3-(1-benzoyloxyethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
CID 142074508

Frequently Asked Questions

What is the IUPAC name of (7aS)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid?
The IUPAC name of (7aS)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid (CID 67727585) is (7aS)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid.
What is the SMILES notation for (7aS)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid?
The canonical SMILES for (7aS)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid is COC(=O)N1C[C@H]2C=CC=CC2(C(=O)O)C1.
What is the InChIKey of (7aS)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid?
The InChIKey is YSRMGDPVIVAJAZ-RZZZFEHKSA-N. The full InChI is InChI=1S/C11H13NO4/c1-16-10(15)12-6-8-4-2-3-5-11(8,7-12)9(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)/t8-,11?/m1/s1.
What are the key properties of (7aS)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid?
(7aS)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid is sourced from PubChem (CID 67727585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).