tert-butyl (4R,6S)-12-chloro-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate

C14H19ClN4O3 — CID 171098381

IUPACtert-butyl (4R,6S)-12-chloro-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](O)CN2c2cc(Cl)nnc21
InChIInChI=1S/C14H19ClN4O3/c1-14(2,3)22-13(21)19-6-8-4-9(20)7-18(8)10-5-11(15)16-17-12(10)19/h5,8-9,20H,4,6-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyKZZMPHPDNGHETI-DTWKUNHWSA-N
MW326.78 g/mol
LogP1.82
Rot. Bonds

About tert-butyl (4R,6S)-12-chloro-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate

tert-butyl (4R,6S)-12-chloro-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate (PubChem CID 171098381) has the molecular formula C14H19ClN4O3 and a molecular weight of 326.78 g/mol. Its IUPAC name is tert-butyl (4R,6S)-12-chloro-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,6S)-12-chloro-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
PubChem CID171098381
Molecular FormulaC14H19ClN4O3
Molecular Weight326.78 g/mol
Exact Mass326.11
IUPAC Nametert-butyl (4R,6S)-12-chloro-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](O)CN2c2cc(Cl)nnc21
InChIInChI=1S/C14H19ClN4O3/c1-14(2,3)22-13(21)19-6-8-4-9(20)7-18(8)10-5-11(15)16-17-12(10)19/h5,8-9,20H,4,6-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyKZZMPHPDNGHETI-DTWKUNHWSA-N
XLogP1.82
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4R,6S)-12-chloro-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate with MolForge

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Related Compounds

tert-butyl (6R)-12-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
CID 167063485
tert-butyl (4R,6R)-4-cyano-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
CID 171098212
tert-butyl (4R,6R)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
CID 171098175
tert-butyl 3-(3-chloro-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-4-hydroxypiperidine-1-carboxylate
CID 171817350
tert-butyl 3-(3-chlorothieno[3,2-c]pyridazin-6-yl)azetidine-1-carboxylate
CID 166128188
tert-butyl (3S)-4-(3,6-dichloropyridazin-4-yl)-3-formylpiperazine-1-carboxylate
CID 176880192
tert-butyl (2S)-2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
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4-bromo-6-chloropyridazin-3-amine;tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen
CID 160968288
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,6S)-12-chloro-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate?
The IUPAC name of tert-butyl (4R,6S)-12-chloro-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate (CID 171098381) is tert-butyl (4R,6S)-12-chloro-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate.
What is the SMILES notation for tert-butyl (4R,6S)-12-chloro-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate?
The canonical SMILES for tert-butyl (4R,6S)-12-chloro-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](O)CN2c2cc(Cl)nnc21.
What is the InChIKey of tert-butyl (4R,6S)-12-chloro-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate?
The InChIKey is KZZMPHPDNGHETI-DTWKUNHWSA-N. The full InChI is InChI=1S/C14H19ClN4O3/c1-14(2,3)22-13(21)19-6-8-4-9(20)7-18(8)10-5-11(15)16-17-12(10)19/h5,8-9,20H,4,6-7H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (4R,6S)-12-chloro-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate?
tert-butyl (4R,6S)-12-chloro-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate has a molecular weight of 326.78 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,6S)-12-chloro-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate is sourced from PubChem (CID 171098381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).