6-amino-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid

C12H20N2O4 — CID 22344453

IUPAC6-amino-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESCOC(=O)N1CC2CCC(N)CC2CC1C(=O)O
InChIInChI=1S/C12H20N2O4/c1-18-12(17)14-6-7-2-3-9(13)4-8(7)5-10(14)11(15)16/h7-10H,2-6,13H2,1H3,(H,15,16)
InChIKeyKKCZOXZOJNHCHP-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.66
Rot. Bonds1

About 6-amino-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid

6-amino-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 22344453) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 6-amino-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
PubChem CID22344453
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name6-amino-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESCOC(=O)N1CC2CCC(N)CC2CC1C(=O)O
InChIInChI=1S/C12H20N2O4/c1-18-12(17)14-6-7-2-3-9(13)4-8(7)5-10(14)11(15)16/h7-10H,2-6,13H2,1H3,(H,15,16)
InChIKeyKKCZOXZOJNHCHP-UHFFFAOYSA-N
XLogP0.66
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 6-amino-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (CID 22344453) is 6-amino-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-amino-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 6-amino-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is COC(=O)N1CC2CCC(N)CC2CC1C(=O)O.
What is the InChIKey of 6-amino-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is KKCZOXZOJNHCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-18-12(17)14-6-7-2-3-9(13)4-8(7)5-10(14)11(15)16/h7-10H,2-6,13H2,1H3,(H,15,16).
What are the key properties of 6-amino-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
6-amino-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 22344453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).