tert-butyl 4-methyl-7-oxo-5-oxa-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate

C16H18N2O4 — CID 154664776

IUPACtert-butyl 4-methyl-7-oxo-5-oxa-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
SMILESCc1nc2c(o1)C(=O)C=C1N(C(=O)OC(C)(C)C)CC3CC123
InChIInChI=1S/C16H18N2O4/c1-8-17-13-12(21-8)10(19)5-11-16(13)6-9(16)7-18(11)14(20)22-15(2,3)4/h5,9H,6-7H2,1-4H3
InChIKeyRZZNMYRXAQQLAC-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.57
Rot. Bonds

About tert-butyl 4-methyl-7-oxo-5-oxa-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate

tert-butyl 4-methyl-7-oxo-5-oxa-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate (PubChem CID 154664776) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is tert-butyl 4-methyl-7-oxo-5-oxa-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-7-oxo-5-oxa-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
PubChem CID154664776
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nametert-butyl 4-methyl-7-oxo-5-oxa-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
SMILESCc1nc2c(o1)C(=O)C=C1N(C(=O)OC(C)(C)C)CC3CC123
InChIInChI=1S/C16H18N2O4/c1-8-17-13-12(21-8)10(19)5-11-16(13)6-9(16)7-18(11)14(20)22-15(2,3)4/h5,9H,6-7H2,1-4H3
InChIKeyRZZNMYRXAQQLAC-UHFFFAOYSA-N
XLogP2.57
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-methyl-7-oxo-5-oxa-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate with MolForge

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Related Compounds

tert-butyl (12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
CID 135272061
tert-butyl (1S,12R)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
CID 10755638
tert-butyl (1R,13S)-6-(hydroxymethyl)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carboxylate
CID 10544186
tert-butyl (1R,15S)-8-oxo-11-azatetracyclo[8.6.0.01,15.02,7]hexadeca-2,4,6,9-tetraene-11-carboxylate
CID 10711177
tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 151181116
tert-butyl (1R,12S)-4-[2-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
CID 10747384
tert-butyl (1R,12S)-4-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
CID 10554165
tert-butyl (1S,9bR)-8-methoxy-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 166685528
ethane;3,6,7-trimethyl-1a,2-dihydro-1H-cyclopropa[c]indol-5-one
CID 142190460
tert-butyl (4R,7S,9R,11R)-11-methyl-8-oxo-9-propan-2-yl-2-azatricyclo[5.3.1.04,11]undec-1(10)-ene-2-carboxylate
CID 102011706
tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;ethane
CID 154664747
tert-butyl 1-(4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 71250613

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-7-oxo-5-oxa-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate?
The IUPAC name of tert-butyl 4-methyl-7-oxo-5-oxa-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate (CID 154664776) is tert-butyl 4-methyl-7-oxo-5-oxa-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-7-oxo-5-oxa-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-7-oxo-5-oxa-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate is Cc1nc2c(o1)C(=O)C=C1N(C(=O)OC(C)(C)C)CC3CC123.
What is the InChIKey of tert-butyl 4-methyl-7-oxo-5-oxa-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate?
The InChIKey is RZZNMYRXAQQLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-8-17-13-12(21-8)10(19)5-11-16(13)6-9(16)7-18(11)14(20)22-15(2,3)4/h5,9H,6-7H2,1-4H3.
What are the key properties of tert-butyl 4-methyl-7-oxo-5-oxa-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate?
tert-butyl 4-methyl-7-oxo-5-oxa-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-7-oxo-5-oxa-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate is sourced from PubChem (CID 154664776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).