methyl 2-[(3aR,6R,8aS)-6-(2-methylpropyl)-8-oxo-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate

C15H24N2O3 — CID 159095862

IUPACmethyl 2-[(3aR,6R,8aS)-6-(2-methylpropyl)-8-oxo-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@H]2NCC[C@@H]2C=C[C@H]1CC(C)C
InChIInChI=1S/C15H24N2O3/c1-10(2)8-12-5-4-11-6-7-16-14(11)15(19)17(12)9-13(18)20-3/h4-5,10-12,14,16H,6-9H2,1-3H3/t11-,12-,14-/m0/s1
InChIKeyKCQUGXKVGPVKPA-OBJOEFQTSA-N
MW280.37 g/mol
LogP0.95
Rot. Bonds4

About methyl 2-[(3aR,6R,8aS)-6-(2-methylpropyl)-8-oxo-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate

methyl 2-[(3aR,6R,8aS)-6-(2-methylpropyl)-8-oxo-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate (PubChem CID 159095862) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is methyl 2-[(3aR,6R,8aS)-6-(2-methylpropyl)-8-oxo-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,6R,8aS)-6-(2-methylpropyl)-8-oxo-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate
PubChem CID159095862
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Namemethyl 2-[(3aR,6R,8aS)-6-(2-methylpropyl)-8-oxo-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@H]2NCC[C@@H]2C=C[C@H]1CC(C)C
InChIInChI=1S/C15H24N2O3/c1-10(2)8-12-5-4-11-6-7-16-14(11)15(19)17(12)9-13(18)20-3/h4-5,10-12,14,16H,6-9H2,1-3H3/t11-,12-,14-/m0/s1
InChIKeyKCQUGXKVGPVKPA-OBJOEFQTSA-N
XLogP0.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(3aR,6R,8aS)-6-(2-methylpropyl)-8-oxo-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,6R,8aS)-6-(2-methylpropyl)-8-oxo-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate?
The IUPAC name of methyl 2-[(3aR,6R,8aS)-6-(2-methylpropyl)-8-oxo-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate (CID 159095862) is methyl 2-[(3aR,6R,8aS)-6-(2-methylpropyl)-8-oxo-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,6R,8aS)-6-(2-methylpropyl)-8-oxo-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,6R,8aS)-6-(2-methylpropyl)-8-oxo-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate is COC(=O)CN1C(=O)[C@H]2NCC[C@@H]2C=C[C@H]1CC(C)C.
What is the InChIKey of methyl 2-[(3aR,6R,8aS)-6-(2-methylpropyl)-8-oxo-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate?
The InChIKey is KCQUGXKVGPVKPA-OBJOEFQTSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-10(2)8-12-5-4-11-6-7-16-14(11)15(19)17(12)9-13(18)20-3/h4-5,10-12,14,16H,6-9H2,1-3H3/t11-,12-,14-/m0/s1.
What are the key properties of methyl 2-[(3aR,6R,8aS)-6-(2-methylpropyl)-8-oxo-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate?
methyl 2-[(3aR,6R,8aS)-6-(2-methylpropyl)-8-oxo-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate has a molecular weight of 280.37 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,6R,8aS)-6-(2-methylpropyl)-8-oxo-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate is sourced from PubChem (CID 159095862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).