(8R,9aS)-8-hydroxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid

C9H16N2O3 — CID 90217851

IUPAC(8R,9aS)-8-hydroxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)N1CCCN2C[C@H](O)C[C@H]2C1
InChIInChI=1S/C9H16N2O3/c12-8-4-7-5-11(9(13)14)3-1-2-10(7)6-8/h7-8,12H,1-6H2,(H,13,14)/t7-,8+/m0/s1
InChIKeyOTUTXGWYPKTNLA-JGVFFNPUSA-N
MW200.24 g/mol
LogP-0.19
Rot. Bonds

About (8R,9aS)-8-hydroxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid

(8R,9aS)-8-hydroxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid (PubChem CID 90217851) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is (8R,9aS)-8-hydroxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid.

Molecular Properties

Compound Name(8R,9aS)-8-hydroxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid
PubChem CID90217851
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name(8R,9aS)-8-hydroxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)N1CCCN2C[C@H](O)C[C@H]2C1
InChIInChI=1S/C9H16N2O3/c12-8-4-7-5-11(9(13)14)3-1-2-10(7)6-8/h7-8,12H,1-6H2,(H,13,14)/t7-,8+/m0/s1
InChIKeyOTUTXGWYPKTNLA-JGVFFNPUSA-N
XLogP-0.19
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-pyrrolidin-1-ylpyrrolidine-1-carboxylic acid
CID 68628166
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63155089
(8R,9aS)-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-ol
CID 131022422
3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclopentan-1-one
CID 154842378
3-azabicyclo[5.1.0]octane-3-carboxylic acid
CID 150365734
4-[(3S)-3-hydroxypiperidin-1-yl]cyclohexane-1-carboxylic acid
CID 129462245
4-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1-methylpiperidin-2-one
CID 154842383
3,4-dimethyl-1,4-diazepane-1-carboxylic acid
CID 115102304
3-carbonochloridoylpiperidine-1-carboxylic acid
CID 87707523
3-methylpiperidine-1-carboxylic acid
CID 22047728
4-amino-3-hydroxyazepane-1-carboxylic acid
CID 22036680
(7R,8aR)-2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 167155883

Frequently Asked Questions

What is the IUPAC name of (8R,9aS)-8-hydroxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid?
The IUPAC name of (8R,9aS)-8-hydroxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid (CID 90217851) is (8R,9aS)-8-hydroxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid.
What is the SMILES notation for (8R,9aS)-8-hydroxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid?
The canonical SMILES for (8R,9aS)-8-hydroxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid is O=C(O)N1CCCN2C[C@H](O)C[C@H]2C1.
What is the InChIKey of (8R,9aS)-8-hydroxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid?
The InChIKey is OTUTXGWYPKTNLA-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H16N2O3/c12-8-4-7-5-11(9(13)14)3-1-2-10(7)6-8/h7-8,12H,1-6H2,(H,13,14)/t7-,8+/m0/s1.
What are the key properties of (8R,9aS)-8-hydroxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid?
(8R,9aS)-8-hydroxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid has a molecular weight of 200.24 g/mol, XLogP of -0.19, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9aS)-8-hydroxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid is sourced from PubChem (CID 90217851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).