2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid

C14H21NO4 — CID 19364984

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2C=CCC(C(=O)O)C2C1
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15-7-9-5-4-6-10(12(16)17)11(9)8-15/h4-5,9-11H,6-8H2,1-3H3,(H,16,17)
InChIKeyLIZXBBFHVBRTAW-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.13
Rot. Bonds1

About 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid

2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid (PubChem CID 19364984) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid
PubChem CID19364984
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2C=CCC(C(=O)O)C2C1
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15-7-9-5-4-6-10(12(16)17)11(9)8-15/h4-5,9-11H,6-8H2,1-3H3,(H,16,17)
InChIKeyLIZXBBFHVBRTAW-UHFFFAOYSA-N
XLogP2.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid with MolForge

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Related Compounds

2-[(3R,4S)-1-[(tert-butoxy)carbonyl]-3-ethenylpiperidin-4-yl]acetic acid
CID 57071930
2-[4-Methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
CID 101556325
5-Methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid
CID 18931467
2-Methoxycarbonyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid
CID 19069760
Tert-butyl 4-(hydroxymethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
CID 19364979
Tert-butyl 4-(2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
CID 22902104
Tert-butyl 4-(dihydroxymethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
CID 53829603
2-O-tert-butyl 4-O-ethyl 1,3,3a,4,5,7a-hexahydroisoindole-2,4-dicarboxylate
CID 53976656
tert-butyl (3aR,4R,7aR)-4-(hydroxymethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
CID 54321253
7-[(2-Methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 58724221
(1S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid
CID 67518729
3-[(E)-but-2-enyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 67972545

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid (CID 19364984) is 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid is CC(C)(C)OC(=O)N1CC2C=CCC(C(=O)O)C2C1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid?
The InChIKey is LIZXBBFHVBRTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15-7-9-5-4-6-10(12(16)17)11(9)8-15/h4-5,9-11H,6-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid is sourced from PubChem (CID 19364984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).