tert-butyl (3R)-3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate

C17H30N2O5 — CID 157326734

IUPACtert-butyl (3R)-3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@]1(C=O)CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H30N2O5/c1-15(2,3)23-13(21)18-17(12-20)9-7-8-10-19(11-17)14(22)24-16(4,5)6/h12H,7-11H2,1-6H3,(H,18,21)/t17-/m1/s1
InChIKeyXRHWWSCQEQIGNY-QGZVFWFLSA-N
MW342.44 g/mol
LogP2.87
Rot. Bonds2

About tert-butyl (3R)-3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate

tert-butyl (3R)-3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate (PubChem CID 157326734) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is tert-butyl (3R)-3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
PubChem CID157326734
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Nametert-butyl (3R)-3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@]1(C=O)CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H30N2O5/c1-15(2,3)23-13(21)18-17(12-20)9-7-8-10-19(11-17)14(22)24-16(4,5)6/h12H,7-11H2,1-6H3,(H,18,21)/t17-/m1/s1
InChIKeyXRHWWSCQEQIGNY-QGZVFWFLSA-N
XLogP2.87
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 155145608
tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 91293253
3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylic acid
CID 166731741
tert-butyl 3,3-difluoroazepane-1-carboxylate
CID 67979523
tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
CID 97171665
tert-butyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 67240999
tert-butyl (3R)-3-fluoro-3-formylpyrrolidine-1-carboxylate
CID 124562501
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 3-ethenyl-3-methylpiperidine-1-carboxylate
CID 123836479
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
tert-butyl (6R)-1-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 97305293

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate (CID 157326734) is tert-butyl (3R)-3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate is CC(C)(C)OC(=O)N[C@]1(C=O)CCCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate?
The InChIKey is XRHWWSCQEQIGNY-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H30N2O5/c1-15(2,3)23-13(21)18-17(12-20)9-7-8-10-19(11-17)14(22)24-16(4,5)6/h12H,7-11H2,1-6H3,(H,18,21)/t17-/m1/s1.
What are the key properties of tert-butyl (3R)-3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate?
tert-butyl (3R)-3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate is sourced from PubChem (CID 157326734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).