methyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate

C12H17NO3 — CID 11206842

IUPACmethyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate
SMILESCOC(=O)C[C@@H]1C=CCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C12H17NO3/c1-16-12(15)8-9-4-2-3-7-13-10(9)5-6-11(13)14/h2,4,9-10H,3,5-8H2,1H3/t9-,10-/m0/s1
InChIKeyKUZVHFULBXKMLU-UWVGGRQHSA-N
MW223.27 g/mol
LogP1.12
Rot. Bonds2

About methyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate

methyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate (PubChem CID 11206842) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate
PubChem CID11206842
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate
SMILESCOC(=O)C[C@@H]1C=CCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C12H17NO3/c1-16-12(15)8-9-4-2-3-7-13-10(9)5-6-11(13)14/h2,4,9-10H,3,5-8H2,1H3/t9-,10-/m0/s1
InChIKeyKUZVHFULBXKMLU-UWVGGRQHSA-N
XLogP1.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate
CID 16680383
ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate
CID 135005523
(9S,9aS)-3-oxo-2,3,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylic acid
CID 177823747
methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-methyloct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 162566735
methyl (2R,10S,11S)-5-oxo-6-azatricyclo[8.3.1.02,6]tetradec-1(13)-ene-11-carboxylate
CID 101203275
Ethyl 3-(1-methylpyrrolidin-2-yl)pent-4-enoate
CID 141799859
methyl 7-[2-[(E)-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 144708763
methyl 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 144708767
methyl 7-[2-[(E)-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 144708788
(2-methyl-5-oxopyrrolidin-1-yl) 2-[(1R)-cyclooct-2-en-1-yl]acetate
CID 163633519
3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-methyl-5-oxopyrrolidine-3-carboxylate
CID 167202101
methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate
CID 10705040

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate?
The IUPAC name of methyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate (CID 11206842) is methyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate.
What is the SMILES notation for methyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate?
The canonical SMILES for methyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate is COC(=O)C[C@@H]1C=CCCN2C(=O)CC[C@@H]12.
What is the InChIKey of methyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate?
The InChIKey is KUZVHFULBXKMLU-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H17NO3/c1-16-12(15)8-9-4-2-3-7-13-10(9)5-6-11(13)14/h2,4,9-10H,3,5-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of methyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate?
methyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate has a molecular weight of 223.27 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate is sourced from PubChem (CID 11206842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).