tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C27H40ClN5O6 — CID 171769665

About tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171769665) has the molecular formula C27H40ClN5O6 and a molecular weight of 566.10 g/mol. Its IUPAC name is tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171769665
• Molecular Formula: C27H40ClN5O6
• Molecular Weight: 566.10 g/mol
• Exact Mass: 565.27
• IUPAC Name: tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCOC(=O)c1c(Cl)nc(OCC2(CN3CCOCC3)CC2)nc1N1CC2CCC(C1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H40ClN5O6/c1-5-37-23(34)20-21(28)29-24(38-17-27(8-9-27)16-31-10-12-36-13-11-31)30-22(20)32-14-18-6-7-19(15-32)33(18)25(35)39-26(2,3)4/h18-19H,5-17H2,1-4H3
• InChIKey: IENADHBVGOHCES-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 106.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.10
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171769665) is tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)c1c(Cl)nc(OCC2(CN3CCOCC3)CC2)nc1N1CC2CCC(C1)N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is IENADHBVGOHCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40ClN5O6/c1-5-37-23(34)20-21(28)29-24(38-17-27(8-9-27)16-31-10-12-36-13-11-31)30-22(20)32-14-18-6-7-19(15-32)33(18)25(35)39-26(2,3)4/h18-19H,5-17H2,1-4H3.

What are the key properties of tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 566.10 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171769665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).