tert-butyl (1R,9S,10S)-6-methoxy-12-oxo-9-(2-phenylmethoxyethyl)-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate

C28H33NO5 — CID 102223717

IUPACtert-butyl (1R,9S,10S)-6-methoxy-12-oxo-9-(2-phenylmethoxyethyl)-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate
SMILESCOc1ccc2c(c1)[C@]1(CCOCc3ccccc3)[C@@H]3CC(=O)CC[C@@]31N2C(=O)OC(C)(C)C
InChIInChI=1S/C28H33NO5/c1-26(2,3)34-25(31)29-23-11-10-21(32-4)17-22(23)27(24-16-20(30)12-13-28(24,27)29)14-15-33-18-19-8-6-5-7-9-19/h5-11,17,24H,12-16,18H2,1-4H3/t24-,27+,28+/m0/s1
InChIKeyKWWCLCKZSBFBMI-HNPKZYAISA-N
MW463.57 g/mol
LogP5.42
Rot. Bonds6

About tert-butyl (1R,9S,10S)-6-methoxy-12-oxo-9-(2-phenylmethoxyethyl)-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate

tert-butyl (1R,9S,10S)-6-methoxy-12-oxo-9-(2-phenylmethoxyethyl)-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate (PubChem CID 102223717) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is tert-butyl (1R,9S,10S)-6-methoxy-12-oxo-9-(2-phenylmethoxyethyl)-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,9S,10S)-6-methoxy-12-oxo-9-(2-phenylmethoxyethyl)-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate
PubChem CID102223717
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Nametert-butyl (1R,9S,10S)-6-methoxy-12-oxo-9-(2-phenylmethoxyethyl)-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate
SMILESCOc1ccc2c(c1)[C@]1(CCOCc3ccccc3)[C@@H]3CC(=O)CC[C@@]31N2C(=O)OC(C)(C)C
InChIInChI=1S/C28H33NO5/c1-26(2,3)34-25(31)29-23-11-10-21(32-4)17-22(23)27(24-16-20(30)12-13-28(24,27)29)14-15-33-18-19-8-6-5-7-9-19/h5-11,17,24H,12-16,18H2,1-4H3/t24-,27+,28+/m0/s1
InChIKeyKWWCLCKZSBFBMI-HNPKZYAISA-N
XLogP5.42
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,9S,10S)-6-methoxy-12-oxo-9-(2-phenylmethoxyethyl)-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(1R,5S,6R)-6-(3-methoxyphenyl)-2-oxo-6-(2-phenylmethoxyethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]carbamate
CID 102161604
methyl 6-methoxy-2-oxo-4a-(2-phenylmethoxyethyl)carbazole-9-carboxylate
CID 132967340
tert-butyl (2R,4E)-2-methyl-4-(3-phenylmethoxypropylidene)piperidine-1-carboxylate
CID 170529694
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-phenylmethoxyethyl)azetidine-2-carboxylic acid
CID 134128408
tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate
CID 134481465
tert-butyl (1R,9R,12R)-12-ethenyl-13-(2-hydroxyethyl)-4-methoxy-8,13-diazapentacyclo[10.3.2.01,9.02,7.09,16]heptadeca-2(7),3,5-triene-8-carboxylate
CID 102113031
1-O-tert-butyl 2-O-methyl (2R,3S,4E)-3-hydroxy-4-[2-[(4-methoxyphenyl)methoxy]ethylidene]-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 25171944
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626
tert-butyl 1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 72541885
tert-butyl (2S,2aS,7aS)-2-benzoyl-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-phenyloxeto[2,3-b]indole-7-carboxylate
CID 165416736
tert-butyl N-[1-(2-phenylmethoxyethyl)cyclopropyl]carbamate
CID 118177257
tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 139321101

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,9S,10S)-6-methoxy-12-oxo-9-(2-phenylmethoxyethyl)-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate?
The IUPAC name of tert-butyl (1R,9S,10S)-6-methoxy-12-oxo-9-(2-phenylmethoxyethyl)-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate (CID 102223717) is tert-butyl (1R,9S,10S)-6-methoxy-12-oxo-9-(2-phenylmethoxyethyl)-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,9S,10S)-6-methoxy-12-oxo-9-(2-phenylmethoxyethyl)-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate?
The canonical SMILES for tert-butyl (1R,9S,10S)-6-methoxy-12-oxo-9-(2-phenylmethoxyethyl)-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate is COc1ccc2c(c1)[C@]1(CCOCc3ccccc3)[C@@H]3CC(=O)CC[C@@]31N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,9S,10S)-6-methoxy-12-oxo-9-(2-phenylmethoxyethyl)-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate?
The InChIKey is KWWCLCKZSBFBMI-HNPKZYAISA-N. The full InChI is InChI=1S/C28H33NO5/c1-26(2,3)34-25(31)29-23-11-10-21(32-4)17-22(23)27(24-16-20(30)12-13-28(24,27)29)14-15-33-18-19-8-6-5-7-9-19/h5-11,17,24H,12-16,18H2,1-4H3/t24-,27+,28+/m0/s1.
What are the key properties of tert-butyl (1R,9S,10S)-6-methoxy-12-oxo-9-(2-phenylmethoxyethyl)-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate?
tert-butyl (1R,9S,10S)-6-methoxy-12-oxo-9-(2-phenylmethoxyethyl)-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate has a molecular weight of 463.57 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,9S,10S)-6-methoxy-12-oxo-9-(2-phenylmethoxyethyl)-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate is sourced from PubChem (CID 102223717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).