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

C12H17NO3 — CID 10775454

IUPAC2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoic acid
SMILESCC(C(=O)O)C1=CCCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C12H17NO3/c1-8(12(15)16)9-4-2-3-7-13-10(9)5-6-11(13)14/h4,8,10H,2-3,5-7H2,1H3,(H,15,16)/t8?,10-/m0/s1
InChIKeyBYBWOPHNPXFSAI-HTLJXXAVSA-N
MW223.27 g/mol
LogP1.42
Rot. Bonds2

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

2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoic acid (PubChem CID 10775454) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoic acid.

Molecular Properties

Compound Name2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoic acid
PubChem CID10775454
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoic acid
SMILESCC(C(=O)O)C1=CCCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C12H17NO3/c1-8(12(15)16)9-4-2-3-7-13-10(9)5-6-11(13)14/h4,8,10H,2-3,5-7H2,1H3,(H,15,16)/t8?,10-/m0/s1
InChIKeyBYBWOPHNPXFSAI-HTLJXXAVSA-N
XLogP1.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.42
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
6-Acetyl-2,4-diethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
CID 73821663
(9S,9aS)-3-oxo-2,3,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylic acid
CID 177823747
(2R,3R)-2-cyclohex-2-en-1-yl-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 90369220
methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate
CID 10705040
methyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate
CID 11206842
2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetic acid
CID 11229563
2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetic acid
CID 16680384
2-(6-Pyrrolidin-1-ylcyclohexen-1-yl)propanoic acid
CID 20441903
(1R,2R,5R)-6-acetyl-2,4-diethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
CID 21673826
1-Methyl-2-oxo-1-azaspiro[4.5]dec-6-ene-9-carboxylic acid
CID 23008749
methyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate
CID 53304451

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]propanoic acid?
The IUPAC name of 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoic acid (CID 10775454) is 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoic acid.
What is the SMILES notation for 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoic acid?
The canonical SMILES for 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoic acid is CC(C(=O)O)C1=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]propanoic acid?
The InChIKey is BYBWOPHNPXFSAI-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(12(15)16)9-4-2-3-7-13-10(9)5-6-11(13)14/h4,8,10H,2-3,5-7H2,1H3,(H,15,16)/t8?,10-/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]propanoic acid?
2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.42, 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]propanoic acid is sourced from PubChem (CID 10775454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).