tert-butyl 4-chloro-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate

C19H23ClN4O3 — CID 90445595

IUPACtert-butyl 4-chloro-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCCCC2)n2c(cc3cnc(Cl)nc32)C1=O
InChIInChI=1S/C19H23ClN4O3/c1-18(2,3)27-17(26)23-11-19(7-5-4-6-8-19)24-13(15(23)25)9-12-10-21-16(20)22-14(12)24/h9-10H,4-8,11H2,1-3H3
InChIKeyCQUVVQALIRNJQP-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.14
Rot. Bonds

About tert-butyl 4-chloro-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate

tert-butyl 4-chloro-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate (PubChem CID 90445595) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is tert-butyl 4-chloro-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate
PubChem CID90445595
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Nametert-butyl 4-chloro-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCCCC2)n2c(cc3cnc(Cl)nc32)C1=O
InChIInChI=1S/C19H23ClN4O3/c1-18(2,3)27-17(26)23-11-19(7-5-4-6-8-19)24-13(15(23)25)9-12-10-21-16(20)22-14(12)24/h9-10H,4-8,11H2,1-3H3
InChIKeyCQUVVQALIRNJQP-UHFFFAOYSA-N
XLogP4.14
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-chloro-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate with MolForge

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Related Compounds

tert-butyl 4-methylsulfonyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate
CID 138622728
tert-butyl 1-(2-chloropyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate
CID 138595667
tert-butyl (3S)-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 155222966
tert-butyl 2-chloropurine-9-carboxylate
CID 150359952
tert-butyl N-[[1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]carbamate
CID 141342582
tert-butyl 1-(5-formyl-2-sulfanylidene-1H-pyrimidin-6-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate
CID 138622711
tert-butyl (3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155454969
tert-butyl N-[2-(2-chloro-6-formylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate
CID 86695605
tert-butyl piperidine-1-carboxylate;2-chloro-5-fluoropyrimidin-4-amine
CID 153398411
11-methyl-4-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 162103870
tert-butyl 6-[(2,4-dichloropyrimidin-5-yl)methyl]-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate
CID 170969866
tert-butyl 3-(2,5-dichloropyrimidin-4-yl)pyrazole-1-carboxylate
CID 170699324

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate?
The IUPAC name of tert-butyl 4-chloro-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate (CID 90445595) is tert-butyl 4-chloro-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate is CC(C)(C)OC(=O)N1CC2(CCCCC2)n2c(cc3cnc(Cl)nc32)C1=O.
What is the InChIKey of tert-butyl 4-chloro-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate?
The InChIKey is CQUVVQALIRNJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3/c1-18(2,3)27-17(26)23-11-19(7-5-4-6-8-19)24-13(15(23)25)9-12-10-21-16(20)22-14(12)24/h9-10H,4-8,11H2,1-3H3.
What are the key properties of tert-butyl 4-chloro-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate?
tert-butyl 4-chloro-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate has a molecular weight of 390.87 g/mol, XLogP of 4.14, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate is sourced from PubChem (CID 90445595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).