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

C13H19NO3 — CID 10705040

IUPACmethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate
SMILESCOC(=O)C(C)C1=CCCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C13H19NO3/c1-9(13(16)17-2)10-5-3-4-8-14-11(10)6-7-12(14)15/h5,9,11H,3-4,6-8H2,1-2H3/t9?,11-/m0/s1
InChIKeyLLBIDXLAWNSHFB-UMJHXOGRSA-N
MW237.30 g/mol
LogP1.51
Rot. Bonds2

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

methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate (PubChem CID 10705040) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate
PubChem CID10705040
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate
SMILESCOC(=O)C(C)C1=CCCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C13H19NO3/c1-9(13(16)17-2)10-5-3-4-8-14-11(10)6-7-12(14)15/h5,9,11H,3-4,6-8H2,1-2H3/t9?,11-/m0/s1
InChIKeyLLBIDXLAWNSHFB-UMJHXOGRSA-N
XLogP1.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]prop-2-enoate
CID 10776115
ethyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]but-3-enoate
CID 16680382
ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate
CID 16680383
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
Methyl 2-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate
CID 54025030
2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoic acid
CID 10775454
methyl (3R)-3-[(2S)-1-but-3-enyl-5-oxopyrrolidin-2-yl]pent-4-enoate
CID 11161063
methyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate
CID 11206842
2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetic acid
CID 16680384
methyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate
CID 53304451
methyl (2R,11S,12S)-5-oxo-6-azatricyclo[9.3.1.02,6]pentadec-1(14)-ene-12-carboxylate
CID 101203261

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate?
The IUPAC name of methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate (CID 10705040) is methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate.
What is the SMILES notation for methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate?
The canonical SMILES for methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate is COC(=O)C(C)C1=CCCCN2C(=O)CC[C@@H]12.
What is the InChIKey of methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate?
The InChIKey is LLBIDXLAWNSHFB-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(13(16)17-2)10-5-3-4-8-14-11(10)6-7-12(14)15/h5,9,11H,3-4,6-8H2,1-2H3/t9?,11-/m0/s1.
What are the key properties of methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate?
methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate has a molecular weight of 237.30 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate is sourced from PubChem (CID 10705040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).