(3aR,7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid

C14H23NO4 — CID 70037351

IUPAC(3aR,7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCCC[C@@H]2C1C(=O)O
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-8-9-6-4-5-7-10(9)11(15)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t9-,10-,11?/m0/s1
InChIKeyAIBSQHAPZPSICF-QRHSGQBVSA-N
MW269.34 g/mol
LogP2.50
Rot. Bonds1

About (3aR,7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid

(3aR,7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid (PubChem CID 70037351) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is (3aR,7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid
PubChem CID70037351
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name(3aR,7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCCC[C@@H]2C1C(=O)O
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-8-9-6-4-5-7-10(9)11(15)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t9-,10-,11?/m0/s1
InChIKeyAIBSQHAPZPSICF-QRHSGQBVSA-N
XLogP2.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid?
The IUPAC name of (3aR,7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid (CID 70037351) is (3aR,7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid.
What is the SMILES notation for (3aR,7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid?
The canonical SMILES for (3aR,7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H]2CCCC[C@@H]2C1C(=O)O.
What is the InChIKey of (3aR,7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid?
The InChIKey is AIBSQHAPZPSICF-QRHSGQBVSA-N. The full InChI is InChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-8-9-6-4-5-7-10(9)11(15)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t9-,10-,11?/m0/s1.
What are the key properties of (3aR,7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid?
(3aR,7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid is sourced from PubChem (CID 70037351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).