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

C23H25ClN4O4 — CID 168992871

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

tert-butyl (1R,2S,5S)-2-[4-(6-chloro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 168992871) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is tert-butyl (1R,2S,5S)-2-[4-(6-chloro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,2S,5S)-2-[4-(6-chloro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 168992871
• Molecular Formula: C23H25ClN4O4
• Molecular Weight: 456.93 g/mol
• Exact Mass: 456.16
• IUPAC Name: tert-butyl (1R,2S,5S)-2-[4-(6-chloro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H](O2)[C@@H]1c1ccc(-n2c(Cl)cc3c(=O)[nH]cnc32)cc1
• InChI: InChI=1S/C23H25ClN4O4/c1-23(2,3)32-22(30)27-11-15-8-9-17(31-15)19(27)13-4-6-14(7-5-13)28-18(24)10-16-20(28)25-12-26-21(16)29/h4-7,10,12,15,17,19H,8-9,11H2,1-3H3,(H,25,26,29)/t15-,17+,19-/m0/s1
• InChIKey: QYEKUWYTFVKDFE-WDYCEAGBSA-N
• XLogP: 4.21
• TPSA: 89.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.93
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,5S)-2-[4-(6-chloro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?

The IUPAC name of tert-butyl (1R,2S,5S)-2-[4-(6-chloro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 168992871) is tert-butyl (1R,2S,5S)-2-[4-(6-chloro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate.

What is the SMILES notation for tert-butyl (1R,2S,5S)-2-[4-(6-chloro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?

The canonical SMILES for tert-butyl (1R,2S,5S)-2-[4-(6-chloro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H](O2)[C@@H]1c1ccc(-n2c(Cl)cc3c(=O)[nH]cnc32)cc1.

What is the InChIKey of tert-butyl (1R,2S,5S)-2-[4-(6-chloro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?

The InChIKey is QYEKUWYTFVKDFE-WDYCEAGBSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-23(2,3)32-22(30)27-11-15-8-9-17(31-15)19(27)13-4-6-14(7-5-13)28-18(24)10-16-20(28)25-12-26-21(16)29/h4-7,10,12,15,17,19H,8-9,11H2,1-3H3,(H,25,26,29)/t15-,17+,19-/m0/s1.

What are the key properties of tert-butyl (1R,2S,5S)-2-[4-(6-chloro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?

tert-butyl (1R,2S,5S)-2-[4-(6-chloro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 456.93 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,2S,5S)-2-[4-(6-chloro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 168992871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).