(3aS,10bR)-3,3a,4,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][1]benzazepine-2-carboxylic acid

C13H16N2O2 — CID 67168493

IUPAC(3aS,10bR)-3,3a,4,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][1]benzazepine-2-carboxylic acid
SMILESO=C(O)N1C[C@H]2CCNc3ccccc3[C@@H]2C1
InChIInChI=1S/C13H16N2O2/c16-13(17)15-7-9-5-6-14-12-4-2-1-3-10(12)11(9)8-15/h1-4,9,11,14H,5-8H2,(H,16,17)/t9-,11-/m1/s1
InChIKeyOIOQEMMBVVUUAL-MWLCHTKSSA-N
MW232.28 g/mol
LogP2.20
Rot. Bonds

About (3aS,10bR)-3,3a,4,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][1]benzazepine-2-carboxylic acid

(3aS,10bR)-3,3a,4,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][1]benzazepine-2-carboxylic acid (PubChem CID 67168493) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is (3aS,10bR)-3,3a,4,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][1]benzazepine-2-carboxylic acid.

Molecular Properties

Compound Name(3aS,10bR)-3,3a,4,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][1]benzazepine-2-carboxylic acid
PubChem CID67168493
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name(3aS,10bR)-3,3a,4,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][1]benzazepine-2-carboxylic acid
SMILESO=C(O)N1C[C@H]2CCNc3ccccc3[C@@H]2C1
InChIInChI=1S/C13H16N2O2/c16-13(17)15-7-9-5-6-14-12-4-2-1-3-10(12)11(9)8-15/h1-4,9,11,14H,5-8H2,(H,16,17)/t9-,11-/m1/s1
InChIKeyOIOQEMMBVVUUAL-MWLCHTKSSA-N
XLogP2.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bR)-3,3a,4,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][1]benzazepine-2-carboxylic acid?
The IUPAC name of (3aS,10bR)-3,3a,4,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][1]benzazepine-2-carboxylic acid (CID 67168493) is (3aS,10bR)-3,3a,4,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][1]benzazepine-2-carboxylic acid.
What is the SMILES notation for (3aS,10bR)-3,3a,4,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][1]benzazepine-2-carboxylic acid?
The canonical SMILES for (3aS,10bR)-3,3a,4,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][1]benzazepine-2-carboxylic acid is O=C(O)N1C[C@H]2CCNc3ccccc3[C@@H]2C1.
What is the InChIKey of (3aS,10bR)-3,3a,4,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][1]benzazepine-2-carboxylic acid?
The InChIKey is OIOQEMMBVVUUAL-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-13(17)15-7-9-5-6-14-12-4-2-1-3-10(12)11(9)8-15/h1-4,9,11,14H,5-8H2,(H,16,17)/t9-,11-/m1/s1.
What are the key properties of (3aS,10bR)-3,3a,4,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][1]benzazepine-2-carboxylic acid?
(3aS,10bR)-3,3a,4,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][1]benzazepine-2-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 2.20, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bR)-3,3a,4,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][1]benzazepine-2-carboxylic acid is sourced from PubChem (CID 67168493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).