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

C13H19NO3 — CID 16680383

IUPACethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate
SMILESCCOC(=O)CC1=CCCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C13H19NO3/c1-2-17-13(16)9-10-5-3-4-8-14-11(10)6-7-12(14)15/h5,11H,2-4,6-9H2,1H3/t11-/m0/s1
InChIKeyNQYYGXUMMJOYMX-NSHDSACASA-N
MW237.30 g/mol
LogP1.65
Rot. Bonds3

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

ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate (PubChem CID 16680383) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate
PubChem CID16680383
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nameethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate
SMILESCCOC(=O)CC1=CCCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C13H19NO3/c1-2-17-13(16)9-10-5-3-4-8-14-11(10)6-7-12(14)15/h5,11H,2-4,6-9H2,1H3/t11-/m0/s1
InChIKeyNQYYGXUMMJOYMX-NSHDSACASA-N
XLogP1.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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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 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate
CID 135055364
tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate
CID 100965942
ethyl 2-[(8S)-3-oxo-5,6,7,8-tetrahydropyrrolizin-1-yl]acetate
CID 10081816
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
tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate
CID 11067345
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 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate
CID 44475802
Tert-butyl 2-(5-ethoxy-2-methyl-5-oxopent-2-en-3-yl)pyrrolidine-1-carboxylate
CID 100965946

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate?
The IUPAC name of ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate (CID 16680383) is ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate?
The canonical SMILES for ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate is CCOC(=O)CC1=CCCCN2C(=O)CC[C@@H]12.
What is the InChIKey of ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate?
The InChIKey is NQYYGXUMMJOYMX-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-17-13(16)9-10-5-3-4-8-14-11(10)6-7-12(14)15/h5,11H,2-4,6-9H2,1H3/t11-/m0/s1.
What are the key properties of ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate?
ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate has a molecular weight of 237.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate is sourced from PubChem (CID 16680383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).