methyl (E)-4-[(3S,9R,9aR)-5-oxo-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]but-3-enoate

C17H27NO3 — CID 11066290

IUPACmethyl (E)-4-[(3S,9R,9aR)-5-oxo-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]but-3-enoate
SMILESCOC(=O)C/C=C/[C@@H]1CC[C@@H]2[C@@H](C(C)C)CCCC(=O)N12
InChIInChI=1S/C17H27NO3/c1-12(2)14-7-5-8-16(19)18-13(10-11-15(14)18)6-4-9-17(20)21-3/h4,6,12-15H,5,7-11H2,1-3H3/b6-4+/t13-,14-,15-/m1/s1
InChIKeyNNTNPYWYOMPQGN-CEKYNELTSA-N
MW293.41 g/mol
LogP2.92
Rot. Bonds4

About methyl (E)-4-[(3S,9R,9aR)-5-oxo-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]but-3-enoate

methyl (E)-4-[(3S,9R,9aR)-5-oxo-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]but-3-enoate (PubChem CID 11066290) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl (E)-4-[(3S,9R,9aR)-5-oxo-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]but-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(3S,9R,9aR)-5-oxo-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]but-3-enoate
PubChem CID11066290
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl (E)-4-[(3S,9R,9aR)-5-oxo-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]but-3-enoate
SMILESCOC(=O)C/C=C/[C@@H]1CC[C@@H]2[C@@H](C(C)C)CCCC(=O)N12
InChIInChI=1S/C17H27NO3/c1-12(2)14-7-5-8-16(19)18-13(10-11-15(14)18)6-4-9-17(20)21-3/h4,6,12-15H,5,7-11H2,1-3H3/b6-4+/t13-,14-,15-/m1/s1
InChIKeyNNTNPYWYOMPQGN-CEKYNELTSA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[(3S,9R,9aR)-5-oxo-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]but-3-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(3S,9R,9aR)-5-oxo-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]but-3-enoate?
The IUPAC name of methyl (E)-4-[(3S,9R,9aR)-5-oxo-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]but-3-enoate (CID 11066290) is methyl (E)-4-[(3S,9R,9aR)-5-oxo-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]but-3-enoate.
What is the SMILES notation for methyl (E)-4-[(3S,9R,9aR)-5-oxo-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]but-3-enoate?
The canonical SMILES for methyl (E)-4-[(3S,9R,9aR)-5-oxo-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]but-3-enoate is COC(=O)C/C=C/[C@@H]1CC[C@@H]2[C@@H](C(C)C)CCCC(=O)N12.
What is the InChIKey of methyl (E)-4-[(3S,9R,9aR)-5-oxo-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]but-3-enoate?
The InChIKey is NNTNPYWYOMPQGN-CEKYNELTSA-N. The full InChI is InChI=1S/C17H27NO3/c1-12(2)14-7-5-8-16(19)18-13(10-11-15(14)18)6-4-9-17(20)21-3/h4,6,12-15H,5,7-11H2,1-3H3/b6-4+/t13-,14-,15-/m1/s1.
What are the key properties of methyl (E)-4-[(3S,9R,9aR)-5-oxo-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]but-3-enoate?
methyl (E)-4-[(3S,9R,9aR)-5-oxo-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]but-3-enoate has a molecular weight of 293.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(3S,9R,9aR)-5-oxo-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]but-3-enoate is sourced from PubChem (CID 11066290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).