tert-butyl 8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene-15-carboxylate

C18H24N4O5 — CID 155343344

IUPACtert-butyl 8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene-15-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn3c(c2C1)-c1nocc1CC(O)(CO)C3
InChIInChI=1S/C18H24N4O5/c1-17(2,3)27-16(24)21-5-4-13-12(7-21)15-14-11(8-26-20-14)6-18(25,10-23)9-22(15)19-13/h8,23,25H,4-7,9-10H2,1-3H3
InChIKeyNSALNMCAHSENMW-UHFFFAOYSA-N
MW376.41 g/mol
LogP1.11
Rot. Bonds1

About tert-butyl 8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene-15-carboxylate

tert-butyl 8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene-15-carboxylate (PubChem CID 155343344) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is tert-butyl 8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene-15-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene-15-carboxylate
PubChem CID155343344
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Nametert-butyl 8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene-15-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn3c(c2C1)-c1nocc1CC(O)(CO)C3
InChIInChI=1S/C18H24N4O5/c1-17(2,3)27-16(24)21-5-4-13-12(7-21)15-14-11(8-26-20-14)6-18(25,10-23)9-22(15)19-13/h8,23,25H,4-7,9-10H2,1-3H3
InChIKeyNSALNMCAHSENMW-UHFFFAOYSA-N
XLogP1.11
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene-15-carboxylate with MolForge

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Related Compounds

tert-butyl 8-carbamoyl-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene-15-carboxylate
CID 155350427
tert-butyl 14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341716
tert-butyl 6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 102132128
tert-butyl (11S)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341625
tert-butyl 14,14-difluorospiro[4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11,2'-oxirane]-4-carboxylate
CID 155727969
tert-butyl (12R)-14,14-difluoro-12-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341484
14,14-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11-carboxylic acid
CID 155343784
tert-butyl 14,14-difluoro-11-(methanesulfonamidomethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 164851835
tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 130120542
tert-butyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;methyl N-methylcarbamate
CID 155728004
tert-butyl 2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 118681345
tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
CID 97172659

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene-15-carboxylate?
The IUPAC name of tert-butyl 8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene-15-carboxylate (CID 155343344) is tert-butyl 8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene-15-carboxylate.
What is the SMILES notation for tert-butyl 8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene-15-carboxylate?
The canonical SMILES for tert-butyl 8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene-15-carboxylate is CC(C)(C)OC(=O)N1CCc2nn3c(c2C1)-c1nocc1CC(O)(CO)C3.
What is the InChIKey of tert-butyl 8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene-15-carboxylate?
The InChIKey is NSALNMCAHSENMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-17(2,3)27-16(24)21-5-4-13-12(7-21)15-14-11(8-26-20-14)6-18(25,10-23)9-22(15)19-13/h8,23,25H,4-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene-15-carboxylate?
tert-butyl 8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene-15-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene-15-carboxylate is sourced from PubChem (CID 155343344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).