(3S,6S,8R,9aR)-6-amino-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbaldehyde

C11H18N2O2 — CID 176806221

IUPAC(3S,6S,8R,9aR)-6-amino-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbaldehyde
SMILESC[C@H]1C[C@H]2CC[C@@H](C=O)N2C(=O)[C@@H](N)C1
InChIInChI=1S/C11H18N2O2/c1-7-4-8-2-3-9(6-14)13(8)11(15)10(12)5-7/h6-10H,2-5,12H2,1H3/t7-,8+,9-,10-/m0/s1
InChIKeyIXHSRRNBMSAVEP-JXUBOQSCSA-N
MW210.28 g/mol
LogP0.30
Rot. Bonds1

About (3S,6S,8R,9aR)-6-amino-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbaldehyde

(3S,6S,8R,9aR)-6-amino-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbaldehyde (PubChem CID 176806221) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is (3S,6S,8R,9aR)-6-amino-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbaldehyde.

Molecular Properties

Compound Name(3S,6S,8R,9aR)-6-amino-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbaldehyde
PubChem CID176806221
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name(3S,6S,8R,9aR)-6-amino-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbaldehyde
SMILESC[C@H]1C[C@H]2CC[C@@H](C=O)N2C(=O)[C@@H](N)C1
InChIInChI=1S/C11H18N2O2/c1-7-4-8-2-3-9(6-14)13(8)11(15)10(12)5-7/h6-10H,2-5,12H2,1H3/t7-,8+,9-,10-/m0/s1
InChIKeyIXHSRRNBMSAVEP-JXUBOQSCSA-N
XLogP0.30
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,8R,9aR)-6-amino-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbaldehyde?
The IUPAC name of (3S,6S,8R,9aR)-6-amino-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbaldehyde (CID 176806221) is (3S,6S,8R,9aR)-6-amino-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbaldehyde.
What is the SMILES notation for (3S,6S,8R,9aR)-6-amino-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbaldehyde?
The canonical SMILES for (3S,6S,8R,9aR)-6-amino-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbaldehyde is C[C@H]1C[C@H]2CC[C@@H](C=O)N2C(=O)[C@@H](N)C1.
What is the InChIKey of (3S,6S,8R,9aR)-6-amino-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbaldehyde?
The InChIKey is IXHSRRNBMSAVEP-JXUBOQSCSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-7-4-8-2-3-9(6-14)13(8)11(15)10(12)5-7/h6-10H,2-5,12H2,1H3/t7-,8+,9-,10-/m0/s1.
What are the key properties of (3S,6S,8R,9aR)-6-amino-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbaldehyde?
(3S,6S,8R,9aR)-6-amino-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbaldehyde has a molecular weight of 210.28 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8R,9aR)-6-amino-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbaldehyde is sourced from PubChem (CID 176806221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).