1-methyl-2-phenylmethoxycarbonyl-3H-isoindole-1-carboxylic acid

C18H17NO4 — CID 68746255

IUPAC1-methyl-2-phenylmethoxycarbonyl-3H-isoindole-1-carboxylic acid
SMILESCC1(C(=O)O)c2ccccc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO4/c1-18(16(20)21)15-10-6-5-9-14(15)11-19(18)17(22)23-12-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,20,21)
InChIKeyCWPLMGJXGMSMHG-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.14
Rot. Bonds3

About 1-methyl-2-phenylmethoxycarbonyl-3H-isoindole-1-carboxylic acid

1-methyl-2-phenylmethoxycarbonyl-3H-isoindole-1-carboxylic acid (PubChem CID 68746255) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-methyl-2-phenylmethoxycarbonyl-3H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-phenylmethoxycarbonyl-3H-isoindole-1-carboxylic acid
PubChem CID68746255
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name1-methyl-2-phenylmethoxycarbonyl-3H-isoindole-1-carboxylic acid
SMILESCC1(C(=O)O)c2ccccc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO4/c1-18(16(20)21)15-10-6-5-9-14(15)11-19(18)17(22)23-12-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,20,21)
InChIKeyCWPLMGJXGMSMHG-UHFFFAOYSA-N
XLogP3.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-methyl-4-methylidene-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 68862416
benzyl 4,4-dimethyl-1,3-oxazolidine-3-carboxylate
CID 110740655
benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 86625219
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
(2R)-2-ethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70104590
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
benzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate
CID 118230382
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780
(2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 134691754
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-phenylmethoxycarbonyl-3H-isoindole-1-carboxylic acid?
The IUPAC name of 1-methyl-2-phenylmethoxycarbonyl-3H-isoindole-1-carboxylic acid (CID 68746255) is 1-methyl-2-phenylmethoxycarbonyl-3H-isoindole-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-phenylmethoxycarbonyl-3H-isoindole-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-phenylmethoxycarbonyl-3H-isoindole-1-carboxylic acid is CC1(C(=O)O)c2ccccc2CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-methyl-2-phenylmethoxycarbonyl-3H-isoindole-1-carboxylic acid?
The InChIKey is CWPLMGJXGMSMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-18(16(20)21)15-10-6-5-9-14(15)11-19(18)17(22)23-12-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,20,21).
What are the key properties of 1-methyl-2-phenylmethoxycarbonyl-3H-isoindole-1-carboxylic acid?
1-methyl-2-phenylmethoxycarbonyl-3H-isoindole-1-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-phenylmethoxycarbonyl-3H-isoindole-1-carboxylic acid is sourced from PubChem (CID 68746255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).