2-[(2-methylpropan-2-yl)oxycarbonyl]-3,6,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid

C14H21NO4 — CID 142647218

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl]-3,6,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CCC=CC2(C(=O)O)C1
InChIInChI=1S/C14H21NO4/c1-13(2,3)19-12(18)15-8-10-6-4-5-7-14(10,9-15)11(16)17/h5,7,10H,4,6,8-9H2,1-3H3,(H,16,17)
InChIKeyDFOSRURZHNAYER-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.27
Rot. Bonds1

About 2-[(2-methylpropan-2-yl)oxycarbonyl]-3,6,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid

2-[(2-methylpropan-2-yl)oxycarbonyl]-3,6,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid (PubChem CID 142647218) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl]-3,6,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl]-3,6,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid
PubChem CID142647218
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl]-3,6,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CCC=CC2(C(=O)O)C1
InChIInChI=1S/C14H21NO4/c1-13(2,3)19-12(18)15-8-10-6-4-5-7-14(10,9-15)11(16)17/h5,7,10H,4,6,8-9H2,1-3H3,(H,16,17)
InChIKeyDFOSRURZHNAYER-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid
CID 18931467
2-[(2-Methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid
CID 19364984
3a-O-ethyl 2-O-methyl 3,4,7,7a-tetrahydro-1H-isoindole-2,3a-dicarboxylate
CID 22902224
7-[(2-Methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 58724221
(3S,4R)-4-(2-bromocyclohexa-2,4-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 70262150
1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-methylcyclohex-3-en-1-yl)pyrrolidine-1,3-dicarboxylate
CID 70263763
2-methoxycarbonyl-3,4,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid
CID 70346246
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid
CID 129095052
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid
CID 129095067
1-[(2-Methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid
CID 135181065
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a-dihydro-1H-isoindole-4-carboxylic acid
CID 141717297
(3aR,4R,7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid
CID 148353684

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-3,6,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-3,6,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid (CID 142647218) is 2-[(2-methylpropan-2-yl)oxycarbonyl]-3,6,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl]-3,6,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl]-3,6,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid is CC(C)(C)OC(=O)N1CC2CCC=CC2(C(=O)O)C1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl]-3,6,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid?
The InChIKey is DFOSRURZHNAYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-13(2,3)19-12(18)15-8-10-6-4-5-7-14(10,9-15)11(16)17/h5,7,10H,4,6,8-9H2,1-3H3,(H,16,17).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl]-3,6,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,6,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 2.27, 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]-3,6,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid is sourced from PubChem (CID 142647218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).