tert-butyl (3S,6R,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate

C19H32N2O5 — CID 10499271

IUPACtert-butyl (3S,6R,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C19H32N2O5/c1-18(2,3)25-16(23)14-11-10-12-8-7-9-13(15(22)21(12)14)20-17(24)26-19(4,5)6/h12-14H,7-11H2,1-6H3,(H,20,24)/t12-,13+,14-/m0/s1
InChIKeyOEOJLAXEZOJHFW-MJBXVCDLSA-N
MW368.47 g/mol
LogP2.76
Rot. Bonds2

About tert-butyl (3S,6R,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate

tert-butyl (3S,6R,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate (PubChem CID 10499271) has the molecular formula C19H32N2O5 and a molecular weight of 368.47 g/mol. Its IUPAC name is tert-butyl (3S,6R,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,6R,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
PubChem CID10499271
Molecular FormulaC19H32N2O5
Molecular Weight368.47 g/mol
Exact Mass368.23
IUPAC Nametert-butyl (3S,6R,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C19H32N2O5/c1-18(2,3)25-16(23)14-11-10-12-8-7-9-13(15(22)21(12)14)20-17(24)26-19(4,5)6/h12-14H,7-11H2,1-6H3,(H,20,24)/t12-,13+,14-/m0/s1
InChIKeyOEOJLAXEZOJHFW-MJBXVCDLSA-N
XLogP2.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S,6R,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6R,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
The IUPAC name of tert-butyl (3S,6R,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate (CID 10499271) is tert-butyl (3S,6R,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,6R,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
The canonical SMILES for tert-butyl (3S,6R,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O.
What is the InChIKey of tert-butyl (3S,6R,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
The InChIKey is OEOJLAXEZOJHFW-MJBXVCDLSA-N. The full InChI is InChI=1S/C19H32N2O5/c1-18(2,3)25-16(23)14-11-10-12-8-7-9-13(15(22)21(12)14)20-17(24)26-19(4,5)6/h12-14H,7-11H2,1-6H3,(H,20,24)/t12-,13+,14-/m0/s1.
What are the key properties of tert-butyl (3S,6R,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
tert-butyl (3S,6R,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate has a molecular weight of 368.47 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6R,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate is sourced from PubChem (CID 10499271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).