tert-butyl 2-chloro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

C22H30ClN5O5 — CID 171650756

IUPACtert-butyl 2-chloro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(Cl)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c2C1=O
InChIInChI=1S/C22H30ClN5O5/c1-21(2,3)32-19(30)27-11-14-15(17(27)29)16(25-18(23)24-14)26-9-12-7-8-13(10-26)28(12)20(31)33-22(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyCDZGJLYEICCCLM-UHFFFAOYSA-N
MW479.97 g/mol
LogP3.61
Rot. Bonds1

About tert-butyl 2-chloro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-chloro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 171650756) has the molecular formula C22H30ClN5O5 and a molecular weight of 479.97 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID171650756
Molecular FormulaC22H30ClN5O5
Molecular Weight479.97 g/mol
Exact Mass479.19
IUPAC Nametert-butyl 2-chloro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(Cl)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c2C1=O
InChIInChI=1S/C22H30ClN5O5/c1-21(2,3)32-19(30)27-11-14-15(17(27)29)16(25-18(23)24-14)26-9-12-7-8-13(10-26)28(12)20(31)33-22(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyCDZGJLYEICCCLM-UHFFFAOYSA-N
XLogP3.61
TPSA105.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-chloro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-chloro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 171650756) is tert-butyl 2-chloro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(Cl)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c2C1=O.
What is the InChIKey of tert-butyl 2-chloro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is CDZGJLYEICCCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O5/c1-21(2,3)32-19(30)27-11-14-15(17(27)29)16(25-18(23)24-14)26-9-12-7-8-13(10-26)28(12)20(31)33-22(4,5)6/h12-13H,7-11H2,1-6H3.
What are the key properties of tert-butyl 2-chloro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-chloro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 479.97 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 171650756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).