3-phenylmethoxycarbonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid

C17H15NO4 — CID 140621564

IUPAC3-phenylmethoxycarbonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
SMILESO=C(O)C1NC(C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C17H15NO4/c19-16(20)14-12-8-4-5-9-13(12)15(18-14)17(21)22-10-11-6-2-1-3-7-11/h1-9,14-15,18H,10H2,(H,19,20)
InChIKeyZSKNGNOBQHHRKR-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.20
Rot. Bonds4

About 3-phenylmethoxycarbonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid

3-phenylmethoxycarbonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid (PubChem CID 140621564) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-phenylmethoxycarbonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name3-phenylmethoxycarbonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
PubChem CID140621564
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name3-phenylmethoxycarbonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
SMILESO=C(O)C1NC(C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C17H15NO4/c19-16(20)14-12-8-4-5-9-13(12)15(18-14)17(21)22-10-11-6-2-1-3-7-11/h1-9,14-15,18H,10H2,(H,19,20)
InChIKeyZSKNGNOBQHHRKR-UHFFFAOYSA-N
XLogP2.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (1S,3S)-3-isothiocyanato-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
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CID 70818190
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
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dibenzyl 1,3,4-oxadiazolidine-2,5-dicarboxylate
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benzyl 2,5-dioxocyclopentane-1-carboxylate
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dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
cis-benzyl (1S,2R)-2-aminocyclopentane-1-carboxylate;hydrochloride
CID 163396077
benzyl 1,3-dioxole-2-carboxylate
CID 91151024
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
cis-(2R,4S)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275150
benzyl (1S)-2-oxocyclobutane-1-carboxylate
CID 66868456
trans-(2R,4R)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275154

Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxycarbonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The IUPAC name of 3-phenylmethoxycarbonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid (CID 140621564) is 3-phenylmethoxycarbonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid.
What is the SMILES notation for 3-phenylmethoxycarbonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The canonical SMILES for 3-phenylmethoxycarbonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid is O=C(O)C1NC(C(=O)OCc2ccccc2)c2ccccc21.
What is the InChIKey of 3-phenylmethoxycarbonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The InChIKey is ZSKNGNOBQHHRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c19-16(20)14-12-8-4-5-9-13(12)15(18-14)17(21)22-10-11-6-2-1-3-7-11/h1-9,14-15,18H,10H2,(H,19,20).
What are the key properties of 3-phenylmethoxycarbonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid?
3-phenylmethoxycarbonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxycarbonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid is sourced from PubChem (CID 140621564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).