tert-butyl (3S,6S,7R,9aR)-7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate

C20H32N2O5 — CID 86715159

IUPACtert-butyl (3S,6S,7R,9aR)-7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate
SMILESC[C@@H]1C=C[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C(=O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O5/c1-12-8-9-13-10-11-14(17(24)26-19(2,3)4)22(13)16(23)15(12)21-18(25)27-20(5,6)7/h8-9,12-15H,10-11H2,1-7H3,(H,21,25)/t12-,13+,14+,15+/m1/s1
InChIKeyABCGJBVYJQCIEN-QPSCCSFWSA-N
MW380.49 g/mol
LogP2.79
Rot. Bonds2

About tert-butyl (3S,6S,7R,9aR)-7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate

tert-butyl (3S,6S,7R,9aR)-7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate (PubChem CID 86715159) has the molecular formula C20H32N2O5 and a molecular weight of 380.49 g/mol. Its IUPAC name is tert-butyl (3S,6S,7R,9aR)-7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,6S,7R,9aR)-7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate
PubChem CID86715159
Molecular FormulaC20H32N2O5
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC Nametert-butyl (3S,6S,7R,9aR)-7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate
SMILESC[C@@H]1C=C[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C(=O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O5/c1-12-8-9-13-10-11-14(17(24)26-19(2,3)4)22(13)16(23)15(12)21-18(25)27-20(5,6)7/h8-9,12-15H,10-11H2,1-7H3,(H,21,25)/t12-,13+,14+,15+/m1/s1
InChIKeyABCGJBVYJQCIEN-QPSCCSFWSA-N
XLogP2.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,6S,7R,9aR)-7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6S,7R,9aR)-7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate?
The IUPAC name of tert-butyl (3S,6S,7R,9aR)-7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate (CID 86715159) is tert-butyl (3S,6S,7R,9aR)-7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,6S,7R,9aR)-7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate?
The canonical SMILES for tert-butyl (3S,6S,7R,9aR)-7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate is C[C@@H]1C=C[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C(=O)[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,6S,7R,9aR)-7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate?
The InChIKey is ABCGJBVYJQCIEN-QPSCCSFWSA-N. The full InChI is InChI=1S/C20H32N2O5/c1-12-8-9-13-10-11-14(17(24)26-19(2,3)4)22(13)16(23)15(12)21-18(25)27-20(5,6)7/h8-9,12-15H,10-11H2,1-7H3,(H,21,25)/t12-,13+,14+,15+/m1/s1.
What are the key properties of tert-butyl (3S,6S,7R,9aR)-7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate?
tert-butyl (3S,6S,7R,9aR)-7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6S,7R,9aR)-7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate is sourced from PubChem (CID 86715159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).