6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid

C17H16N2O4 — CID 171588260

IUPAC6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid
SMILESNc1cc2c(cc1C(=O)O)CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C17H16N2O4/c18-15-7-13-9-19(8-12(13)6-14(15)16(20)21)17(22)23-10-11-4-2-1-3-5-11/h1-7H,8-10,18H2,(H,20,21)
InChIKeyYWPFTKZVOVQQIY-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.62
Rot. Bonds3

About 6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid

6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 171588260) has the molecular formula C17H16N2O4 and a molecular weight of 312.32 g/mol. Its IUPAC name is 6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID171588260
Molecular FormulaC17H16N2O4
Molecular Weight312.32 g/mol
Exact Mass312.11
IUPAC Name6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid
SMILESNc1cc2c(cc1C(=O)O)CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C17H16N2O4/c18-15-7-13-9-19(8-12(13)6-14(15)16(20)21)17(22)23-10-11-4-2-1-3-5-11/h1-7H,8-10,18H2,(H,20,21)
InChIKeyYWPFTKZVOVQQIY-UHFFFAOYSA-N
XLogP2.62
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146564820
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3-amino-2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate
CID 137491010
6-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylic acid
CID 167722559
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58015350
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
benzyl 4-(2-aminophenyl)piperazine-1-carboxylate
CID 118318710
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid (CID 171588260) is 6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid is Nc1cc2c(cc1C(=O)O)CN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of 6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is YWPFTKZVOVQQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c18-15-7-13-9-19(8-12(13)6-14(15)16(20)21)17(22)23-10-11-4-2-1-3-5-11/h1-7H,8-10,18H2,(H,20,21).
What are the key properties of 6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid?
6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 312.32 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 171588260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).