2-(2-phenylmethoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)acetic acid

C18H23NO4 — CID 167723393

IUPAC2-(2-phenylmethoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)acetic acid
SMILESO=C(O)CC1CCCC2CN(C(=O)OCc3ccccc3)CC12
InChIInChI=1S/C18H23NO4/c20-17(21)9-14-7-4-8-15-10-19(11-16(14)15)18(22)23-12-13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-12H2,(H,20,21)
InChIKeyPCUJXEICEASSDA-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.15
Rot. Bonds4

About 2-(2-phenylmethoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)acetic acid

2-(2-phenylmethoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)acetic acid (PubChem CID 167723393) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-(2-phenylmethoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-phenylmethoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)acetic acid
PubChem CID167723393
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name2-(2-phenylmethoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)acetic acid
SMILESO=C(O)CC1CCCC2CN(C(=O)OCc3ccccc3)CC12
InChIInChI=1S/C18H23NO4/c20-17(21)9-14-7-4-8-15-10-19(11-16(14)15)18(22)23-12-13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-12H2,(H,20,21)
InChIKeyPCUJXEICEASSDA-UHFFFAOYSA-N
XLogP3.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S,5S,6S)-3-phenylmethoxycarbonyl-3-azabicyclo[3.2.1]octan-6-yl]acetic acid
CID 167742407
benzyl 3-(2-aminocyclopropyl)piperidine-1-carboxylate
CID 130138209
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98299558
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 141263315
(3S,3aR,6aS)-2-phenylmethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 135317799
(3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
CID 142720701
2-phenylmethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 73243312
1-(1-phenylmethoxycarbonylazetidin-3-yl)azetidine-3-carboxylic acid
CID 45072504
benzyl 8-(methylamino)-3-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 156705167

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylmethoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)acetic acid?
The IUPAC name of 2-(2-phenylmethoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)acetic acid (CID 167723393) is 2-(2-phenylmethoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)acetic acid.
What is the SMILES notation for 2-(2-phenylmethoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)acetic acid?
The canonical SMILES for 2-(2-phenylmethoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)acetic acid is O=C(O)CC1CCCC2CN(C(=O)OCc3ccccc3)CC12.
What is the InChIKey of 2-(2-phenylmethoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)acetic acid?
The InChIKey is PCUJXEICEASSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c20-17(21)9-14-7-4-8-15-10-19(11-16(14)15)18(22)23-12-13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-12H2,(H,20,21).
What are the key properties of 2-(2-phenylmethoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)acetic acid?
2-(2-phenylmethoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)acetic acid has a molecular weight of 317.38 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylmethoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)acetic acid is sourced from PubChem (CID 167723393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).