tert-butyl (1R,5S)-3-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C19H27N5O3 — CID 166173458

IUPACtert-butyl (1R,5S)-3-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1ncnc3c1C(C)(C)C(=O)N3)C2
InChIInChI=1S/C19H27N5O3/c1-18(2,3)27-17(26)24-11-6-7-12(24)9-23(8-11)15-13-14(20-10-21-15)22-16(25)19(13,4)5/h10-12H,6-9H2,1-5H3,(H,20,21,22,25)/t11-,12+
InChIKeyCZVZREQFXZWBTH-TXEJJXNPSA-N
MW373.46 g/mol
LogP2.29
Rot. Bonds1

About tert-butyl (1R,5S)-3-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166173458) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID166173458
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Nametert-butyl (1R,5S)-3-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1ncnc3c1C(C)(C)C(=O)N3)C2
InChIInChI=1S/C19H27N5O3/c1-18(2,3)27-17(26)24-11-6-7-12(24)9-23(8-11)15-13-14(20-10-21-15)22-16(25)19(13,4)5/h10-12H,6-9H2,1-5H3,(H,20,21,22,25)/t11-,12+
InChIKeyCZVZREQFXZWBTH-TXEJJXNPSA-N
XLogP2.29
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,5S)-3-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 166173458) is tert-butyl (1R,5S)-3-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1ncnc3c1C(C)(C)C(=O)N3)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CZVZREQFXZWBTH-TXEJJXNPSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-18(2,3)27-17(26)24-11-6-7-12(24)9-23(8-11)15-13-14(20-10-21-15)22-16(25)19(13,4)5/h10-12H,6-9H2,1-5H3,(H,20,21,22,25)/t11-,12+.
What are the key properties of tert-butyl (1R,5S)-3-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 373.46 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166173458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).