tert-butyl (5R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

C18H28N4O4 — CID 145434960

IUPACtert-butyl (5R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)OC(C)(C)C)C(=O)N(C)CC(CO)C3
InChIInChI=1S/C18H28N4O4/c1-11-6-14-13(9-21(11)17(25)26-18(2,3)4)15-16(24)20(5)7-12(10-23)8-22(15)19-14/h11-12,23H,6-10H2,1-5H3/t11-,12?/m1/s1
InChIKeyICUOQAMWJOYUAV-JHJMLUEUSA-N
MW364.45 g/mol
LogP1.26
Rot. Bonds1

About tert-butyl (5R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

tert-butyl (5R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 145434960) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is tert-butyl (5R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
PubChem CID145434960
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Nametert-butyl (5R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)OC(C)(C)C)C(=O)N(C)CC(CO)C3
InChIInChI=1S/C18H28N4O4/c1-11-6-14-13(9-21(11)17(25)26-18(2,3)4)15-16(24)20(5)7-12(10-23)8-22(15)19-14/h11-12,23H,6-10H2,1-5H3/t11-,12?/m1/s1
InChIKeyICUOQAMWJOYUAV-JHJMLUEUSA-N
XLogP1.26
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (5R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate with MolForge

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Related Compounds

tert-butyl (5R,11R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 166018731
tert-butyl 11-[methoxy(methyl)carbamoyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155728016
N-(2,4-difluoro-5-methylphenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 160689990
tert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155343330
(5R,11S)-N-(3-bromo-2,4-difluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434985
(5R,11S)-N-(2,4-difluoro-3-methylphenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435140
tert-butyl 5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341238
tert-butyl (5R,12R)-14,14-difluoro-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155359741
tert-butyl (5R)-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341383
5-O-benzyl 4-O-tert-butyl 13-methyl-11-(1,2,4-oxadiazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,5-dicarboxylate
CID 167152103
tert-butyl 11-[methoxy(methyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;ethane
CID 155731726
4-O-tert-butyl 11-O-ethyl (5R)-11,14,14-trifluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate
CID 155343900

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The IUPAC name of tert-butyl (5R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 145434960) is tert-butyl (5R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.
What is the SMILES notation for tert-butyl (5R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The canonical SMILES for tert-butyl (5R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is C[C@@H]1Cc2nn3c(c2CN1C(=O)OC(C)(C)C)C(=O)N(C)CC(CO)C3.
What is the InChIKey of tert-butyl (5R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The InChIKey is ICUOQAMWJOYUAV-JHJMLUEUSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-11-6-14-13(9-21(11)17(25)26-18(2,3)4)15-16(24)20(5)7-12(10-23)8-22(15)19-14/h11-12,23H,6-10H2,1-5H3/t11-,12?/m1/s1.
What are the key properties of tert-butyl (5R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
tert-butyl (5R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 145434960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).