tert-butyl (2R)-2-[(5S)-6-methoxy-5-methyl-6-oxohexyl]-7-oxoazepane-1-carboxylate

C19H33NO5 — CID 59924288

IUPACtert-butyl (2R)-2-[(5S)-6-methoxy-5-methyl-6-oxohexyl]-7-oxoazepane-1-carboxylate
SMILESCOC(=O)[C@@H](C)CCCC[C@@H]1CCCCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO5/c1-14(17(22)24-5)10-6-7-11-15-12-8-9-13-16(21)20(15)18(23)25-19(2,3)4/h14-15H,6-13H2,1-5H3/t14-,15+/m0/s1
InChIKeyVILIPKCMCORMBV-LSDHHAIUSA-N
MW355.48 g/mol
LogP4.06
Rot. Bonds6

About tert-butyl (2R)-2-[(5S)-6-methoxy-5-methyl-6-oxohexyl]-7-oxoazepane-1-carboxylate

tert-butyl (2R)-2-[(5S)-6-methoxy-5-methyl-6-oxohexyl]-7-oxoazepane-1-carboxylate (PubChem CID 59924288) has the molecular formula C19H33NO5 and a molecular weight of 355.48 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(5S)-6-methoxy-5-methyl-6-oxohexyl]-7-oxoazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(5S)-6-methoxy-5-methyl-6-oxohexyl]-7-oxoazepane-1-carboxylate
PubChem CID59924288
Molecular FormulaC19H33NO5
Molecular Weight355.48 g/mol
Exact Mass355.24
IUPAC Nametert-butyl (2R)-2-[(5S)-6-methoxy-5-methyl-6-oxohexyl]-7-oxoazepane-1-carboxylate
SMILESCOC(=O)[C@@H](C)CCCC[C@@H]1CCCCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO5/c1-14(17(22)24-5)10-6-7-11-15-12-8-9-13-16(21)20(15)18(23)25-19(2,3)4/h14-15H,6-13H2,1-5H3/t14-,15+/m0/s1
InChIKeyVILIPKCMCORMBV-LSDHHAIUSA-N
XLogP4.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-(6-methoxy-5-methyl-6-oxohex-4-enyl)-7-oxoazepane-1-carboxylate
CID 59924267
tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane
CID 143193370
tert-butyl (2S)-2-[(12S)-12-hydroxytridecyl]pyrrolidine-1-carboxylate
CID 11068638
tert-butyl 2-(dodecylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate
CID 71116020
1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 162014551
tert-butyl (5R)-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate
CID 126684515
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1S)-2-oxocyclohexyl]butanoate
CID 146433223
tert-butyl (2R)-2-methoxy-5-oxopyrrolidine-1-carboxylate
CID 99978734
tert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate
CID 89281797
tert-butyl 2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 14686213
tert-butyl (2R)-2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 124704515
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(5S)-6-methoxy-5-methyl-6-oxohexyl]-7-oxoazepane-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(5S)-6-methoxy-5-methyl-6-oxohexyl]-7-oxoazepane-1-carboxylate (CID 59924288) is tert-butyl (2R)-2-[(5S)-6-methoxy-5-methyl-6-oxohexyl]-7-oxoazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(5S)-6-methoxy-5-methyl-6-oxohexyl]-7-oxoazepane-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(5S)-6-methoxy-5-methyl-6-oxohexyl]-7-oxoazepane-1-carboxylate is COC(=O)[C@@H](C)CCCC[C@@H]1CCCCC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(5S)-6-methoxy-5-methyl-6-oxohexyl]-7-oxoazepane-1-carboxylate?
The InChIKey is VILIPKCMCORMBV-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H33NO5/c1-14(17(22)24-5)10-6-7-11-15-12-8-9-13-16(21)20(15)18(23)25-19(2,3)4/h14-15H,6-13H2,1-5H3/t14-,15+/m0/s1.
What are the key properties of tert-butyl (2R)-2-[(5S)-6-methoxy-5-methyl-6-oxohexyl]-7-oxoazepane-1-carboxylate?
tert-butyl (2R)-2-[(5S)-6-methoxy-5-methyl-6-oxohexyl]-7-oxoazepane-1-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(5S)-6-methoxy-5-methyl-6-oxohexyl]-7-oxoazepane-1-carboxylate is sourced from PubChem (CID 59924288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).