2-[(9S,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]-N,N-dimethylacetamide

C13H20N2O2 — CID 53304454

IUPAC2-[(9S,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@H]1C=CCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C13H20N2O2/c1-14(2)13(17)9-10-5-3-4-8-15-11(10)6-7-12(15)16/h3,5,10-11H,4,6-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyJHLLDIRQQPLFSC-MNOVXSKESA-N
MW236.31 g/mol
LogP1.03
Rot. Bonds2

About 2-[(9S,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]-N,N-dimethylacetamide

2-[(9S,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]-N,N-dimethylacetamide (PubChem CID 53304454) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[(9S,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(9S,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]-N,N-dimethylacetamide
PubChem CID53304454
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-[(9S,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@H]1C=CCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C13H20N2O2/c1-14(2)13(17)9-10-5-3-4-8-15-11(10)6-7-12(15)16/h3,5,10-11H,4,6-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyJHLLDIRQQPLFSC-MNOVXSKESA-N
XLogP1.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 101720948
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CID 101720949
CID 101720949
CID 59109331
CID 59109331
CID 60089408
CID 60089408
CID 69710402
CID 69710402
CID 87895287
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CID 90367063
CID 90367063
CID 140637360
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CID 140637401
CID 140637401

Frequently Asked Questions

What is the IUPAC name of 2-[(9S,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(9S,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]-N,N-dimethylacetamide (CID 53304454) is 2-[(9S,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(9S,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(9S,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]-N,N-dimethylacetamide is CN(C)C(=O)C[C@H]1C=CCCN2C(=O)CC[C@@H]12.
What is the InChIKey of 2-[(9S,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]-N,N-dimethylacetamide?
The InChIKey is JHLLDIRQQPLFSC-MNOVXSKESA-N. The full InChI is InChI=1S/C13H20N2O2/c1-14(2)13(17)9-10-5-3-4-8-15-11(10)6-7-12(15)16/h3,5,10-11H,4,6-9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of 2-[(9S,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]-N,N-dimethylacetamide?
2-[(9S,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]-N,N-dimethylacetamide has a molecular weight of 236.31 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 53304454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).