(4S,4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2,4-dicarboxylic acid

C11H15NO4 — CID 91217583

IUPAC(4S,4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2,4-dicarboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)O)CC2=CCCC[C@H]21
InChIInChI=1S/C11H15NO4/c13-10(14)9-6-12(11(15)16)5-7-3-1-2-4-8(7)9/h3,8-9H,1-2,4-6H2,(H,13,14)(H,15,16)/t8-,9-/m1/s1
InChIKeyUFUHSBRTPSSXAI-RKDXNWHRSA-N
MW225.24 g/mol
LogP1.41
Rot. Bonds1

About (4S,4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2,4-dicarboxylic acid

(4S,4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2,4-dicarboxylic acid (PubChem CID 91217583) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (4S,4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(4S,4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2,4-dicarboxylic acid
PubChem CID91217583
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(4S,4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2,4-dicarboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)O)CC2=CCCC[C@H]21
InChIInChI=1S/C11H15NO4/c13-10(14)9-6-12(11(15)16)5-7-3-1-2-4-8(7)9/h3,8-9H,1-2,4-6H2,(H,13,14)(H,15,16)/t8-,9-/m1/s1
InChIKeyUFUHSBRTPSSXAI-RKDXNWHRSA-N
XLogP1.41
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (4S,4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2,4-dicarboxylic acid?
The IUPAC name of (4S,4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2,4-dicarboxylic acid (CID 91217583) is (4S,4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2,4-dicarboxylic acid.
What is the SMILES notation for (4S,4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2,4-dicarboxylic acid?
The canonical SMILES for (4S,4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2,4-dicarboxylic acid is O=C(O)[C@@H]1CN(C(=O)O)CC2=CCCC[C@H]21.
What is the InChIKey of (4S,4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2,4-dicarboxylic acid?
The InChIKey is UFUHSBRTPSSXAI-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H15NO4/c13-10(14)9-6-12(11(15)16)5-7-3-1-2-4-8(7)9/h3,8-9H,1-2,4-6H2,(H,13,14)(H,15,16)/t8-,9-/m1/s1.
What are the key properties of (4S,4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2,4-dicarboxylic acid?
(4S,4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2,4-dicarboxylic acid has a molecular weight of 225.24 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2,4-dicarboxylic acid is sourced from PubChem (CID 91217583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).