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

C17H25Cl3N2O5 — CID 46896205

IUPACtert-butyl (3S,9S,9aS)-5-oxo-9-(2,2,2-trichloroethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@H]2[C@@H](NC(=O)OCC(Cl)(Cl)Cl)CCCC(=O)N12
InChIInChI=1S/C17H25Cl3N2O5/c1-16(2,3)27-14(24)12-8-7-11-10(5-4-6-13(23)22(11)12)21-15(25)26-9-17(18,19)20/h10-12H,4-9H2,1-3H3,(H,21,25)/t10-,11-,12-/m0/s1
InChIKeySJOXYQAIKAUAGR-SRVKXCTJSA-N
MW443.76 g/mol
LogP3.34
Rot. Bonds3

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

tert-butyl (3S,9S,9aS)-5-oxo-9-(2,2,2-trichloroethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate (PubChem CID 46896205) has the molecular formula C17H25Cl3N2O5 and a molecular weight of 443.76 g/mol. Its IUPAC name is tert-butyl (3S,9S,9aS)-5-oxo-9-(2,2,2-trichloroethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,9S,9aS)-5-oxo-9-(2,2,2-trichloroethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
PubChem CID46896205
Molecular FormulaC17H25Cl3N2O5
Molecular Weight443.76 g/mol
Exact Mass442.08
IUPAC Nametert-butyl (3S,9S,9aS)-5-oxo-9-(2,2,2-trichloroethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@H]2[C@@H](NC(=O)OCC(Cl)(Cl)Cl)CCCC(=O)N12
InChIInChI=1S/C17H25Cl3N2O5/c1-16(2,3)27-14(24)12-8-7-11-10(5-4-6-13(23)22(11)12)21-15(25)26-9-17(18,19)20/h10-12H,4-9H2,1-3H3,(H,21,25)/t10-,11-,12-/m0/s1
InChIKeySJOXYQAIKAUAGR-SRVKXCTJSA-N
XLogP3.34
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.76
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl (3S,6S,9aS)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 12184601
(3S,6S,9AS)-Methyl 6-((tert-butoxycarbonyl)amino)-5-oxooctahydro-1H-pyrrolo[1,2-A]azepine-3-carboxylate
CID 134969600
methyl (3S,6S,9R,9aS)-9-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 102385345
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
tert-butyl (3S,6S,9aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 10619039
tert-butyl (3S,6S,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 10737757
tert-butyl (3S,6S,9aS)-6-acetamido-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 11758711
tert-butyl (3S,6R,9aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 11793399
tert-butyl (3S,6S,9aS)-6-amino-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 12184602
tert-butyl (3S,6S,9aR)-6-amino-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 58565973
tert-butyl (3S,6R,9aS)-6-acetamido-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 58566212
(3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 59415525

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,9S,9aS)-5-oxo-9-(2,2,2-trichloroethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
The IUPAC name of tert-butyl (3S,9S,9aS)-5-oxo-9-(2,2,2-trichloroethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate (CID 46896205) is tert-butyl (3S,9S,9aS)-5-oxo-9-(2,2,2-trichloroethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,9S,9aS)-5-oxo-9-(2,2,2-trichloroethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
The canonical SMILES for tert-butyl (3S,9S,9aS)-5-oxo-9-(2,2,2-trichloroethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@H]2[C@@H](NC(=O)OCC(Cl)(Cl)Cl)CCCC(=O)N12.
What is the InChIKey of tert-butyl (3S,9S,9aS)-5-oxo-9-(2,2,2-trichloroethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
The InChIKey is SJOXYQAIKAUAGR-SRVKXCTJSA-N. The full InChI is InChI=1S/C17H25Cl3N2O5/c1-16(2,3)27-14(24)12-8-7-11-10(5-4-6-13(23)22(11)12)21-15(25)26-9-17(18,19)20/h10-12H,4-9H2,1-3H3,(H,21,25)/t10-,11-,12-/m0/s1.
What are the key properties of tert-butyl (3S,9S,9aS)-5-oxo-9-(2,2,2-trichloroethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
tert-butyl (3S,9S,9aS)-5-oxo-9-(2,2,2-trichloroethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate has a molecular weight of 443.76 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,9S,9aS)-5-oxo-9-(2,2,2-trichloroethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate is sourced from PubChem (CID 46896205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).