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

C14H21NO4 — CID 67518729

IUPAC(1S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CC=CCC2[C@H]1C(=O)O
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15-8-9-6-4-5-7-10(9)11(15)12(16)17/h4-5,9-11H,6-8H2,1-3H3,(H,16,17)/t9?,10?,11-/m0/s1
InChIKeyDRDNIBFTXUBTJI-ILDUYXDCSA-N
MW267.32 g/mol
LogP2.27
Rot. Bonds1

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

(1S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid (PubChem CID 67518729) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (1S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid
PubChem CID67518729
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(1S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CC=CCC2[C@H]1C(=O)O
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15-8-9-6-4-5-7-10(9)11(15)12(16)17/h4-5,9-11H,6-8H2,1-3H3,(H,16,17)/t9?,10?,11-/m0/s1
InChIKeyDRDNIBFTXUBTJI-ILDUYXDCSA-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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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid?
The IUPAC name of (1S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid (CID 67518729) is (1S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid.
What is the SMILES notation for (1S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid?
The canonical SMILES for (1S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid is CC(C)(C)OC(=O)N1CC2CC=CCC2[C@H]1C(=O)O.
What is the InChIKey of (1S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid?
The InChIKey is DRDNIBFTXUBTJI-ILDUYXDCSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15-8-9-6-4-5-7-10(9)11(15)12(16)17/h4-5,9-11H,6-8H2,1-3H3,(H,16,17)/t9?,10?,11-/m0/s1.
What are the key properties of (1S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid?
(1S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,7,7a-hexahydroisoindole-1-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 (1S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid is sourced from PubChem (CID 67518729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).