2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetic acid

C11H15NO3 — CID 16680384

IUPAC2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetic acid
SMILESO=C(O)CC1=CCCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C11H15NO3/c13-10-5-4-9-8(7-11(14)15)3-1-2-6-12(9)10/h3,9H,1-2,4-7H2,(H,14,15)/t9-/m0/s1
InChIKeyXEDULBPLYKQRFX-VIFPVBQESA-N
MW209.24 g/mol
LogP1.17
Rot. Bonds2

About 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetic acid

2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetic acid (PubChem CID 16680384) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetic acid
PubChem CID16680384
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetic acid
SMILESO=C(O)CC1=CCCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C11H15NO3/c13-10-5-4-9-8(7-11(14)15)3-1-2-6-12(9)10/h3,9H,1-2,4-7H2,(H,14,15)/t9-/m0/s1
InChIKeyXEDULBPLYKQRFX-VIFPVBQESA-N
XLogP1.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
(9S,9aS)-3-oxo-2,3,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylic acid
CID 177823747
8-Azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylic acid
CID 90902663
7-[(2R)-2-ethenyl-5-oxopyrrolidin-1-yl]heptanoic acid
CID 167175811
methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate
CID 10705040
2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoic acid
CID 10775454
2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetic acid
CID 11229563
3-(1-Methylpyrrolidin-2-yl)but-3-enoic acid
CID 117268526
(9aS)-9-(2-hydroxyethyl)-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one
CID 130668261
2-{8-Acetyl-8-azabicyclo[3.2.1]oct-2-en-3-yl}acetic acid
CID 165913034
8-Acetyl-8-azabicyclo[3.2.1]oct-2-ene-3-carboxylic acid
CID 165917657

Frequently Asked Questions

What is the IUPAC name of 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetic acid?
The IUPAC name of 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetic acid (CID 16680384) is 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetic acid.
What is the SMILES notation for 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetic acid?
The canonical SMILES for 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetic acid is O=C(O)CC1=CCCCN2C(=O)CC[C@@H]12.
What is the InChIKey of 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetic acid?
The InChIKey is XEDULBPLYKQRFX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15NO3/c13-10-5-4-9-8(7-11(14)15)3-1-2-6-12(9)10/h3,9H,1-2,4-7H2,(H,14,15)/t9-/m0/s1.
What are the key properties of 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetic acid?
2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetic acid has a molecular weight of 209.24 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetic acid is sourced from PubChem (CID 16680384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).