tert-butyl (2R,7S)-8-oxo-4,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene-4-carboxylate

C20H26N2O3 — CID 131737695

IUPACtert-butyl (2R,7S)-8-oxo-4,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2C(=O)N3CCCc4cccc(c43)[C@@H]2C1
InChIInChI=1S/C20H26N2O3/c1-20(2,3)25-19(24)21-11-9-15-16(12-21)14-8-4-6-13-7-5-10-22(17(13)14)18(15)23/h4,6,8,15-16H,5,7,9-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyNHRIKDGCFDVVLG-HOTGVXAUSA-N
MW342.44 g/mol
LogP3.32
Rot. Bonds

About tert-butyl (2R,7S)-8-oxo-4,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene-4-carboxylate

tert-butyl (2R,7S)-8-oxo-4,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene-4-carboxylate (PubChem CID 131737695) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is tert-butyl (2R,7S)-8-oxo-4,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,7S)-8-oxo-4,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene-4-carboxylate
PubChem CID131737695
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Nametert-butyl (2R,7S)-8-oxo-4,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2C(=O)N3CCCc4cccc(c43)[C@@H]2C1
InChIInChI=1S/C20H26N2O3/c1-20(2,3)25-19(24)21-11-9-15-16(12-21)14-8-4-6-13-7-5-10-22(17(13)14)18(15)23/h4,6,8,15-16H,5,7,9-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyNHRIKDGCFDVVLG-HOTGVXAUSA-N
XLogP3.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2R,7S)-8-oxo-4,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene-4-carboxylate with MolForge

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Related Compounds

(10S,14S)-12-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one
CID 68523887
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
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tert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate
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tert-butyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
CID 155892275
tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate
CID 39872168
tert-butyl (3R)-3-cyclopentyl-4-oxopiperidine-1-carboxylate
CID 124601624
tert-butyl (3R,4S)-4-(2,6-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566624
tert-butyl (2S,7R)-13-(2,3-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 23541919
(4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 71164310
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58248370
tert-butyl 3-(1H-indol-4-yl)pyrrolidine-1-carboxylate
CID 169498151
tert-butyl (10R,15S)-7-(3,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541954

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,7S)-8-oxo-4,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene-4-carboxylate?
The IUPAC name of tert-butyl (2R,7S)-8-oxo-4,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene-4-carboxylate (CID 131737695) is tert-butyl (2R,7S)-8-oxo-4,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,7S)-8-oxo-4,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene-4-carboxylate?
The canonical SMILES for tert-butyl (2R,7S)-8-oxo-4,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene-4-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2C(=O)N3CCCc4cccc(c43)[C@@H]2C1.
What is the InChIKey of tert-butyl (2R,7S)-8-oxo-4,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene-4-carboxylate?
The InChIKey is NHRIKDGCFDVVLG-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-20(2,3)25-19(24)21-11-9-15-16(12-21)14-8-4-6-13-7-5-10-22(17(13)14)18(15)23/h4,6,8,15-16H,5,7,9-12H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of tert-butyl (2R,7S)-8-oxo-4,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene-4-carboxylate?
tert-butyl (2R,7S)-8-oxo-4,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene-4-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,7S)-8-oxo-4,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene-4-carboxylate is sourced from PubChem (CID 131737695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).