tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexyl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C25H38N4O4 — CID 155390899

IUPACtert-butyl 8-[5-[(4-ethoxycarbonylcyclohexyl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCCOC(=O)C1CCC(Cc2cnc(N3C4CCC3CN(C(=O)OC(C)(C)C)C4)nc2)CC1
InChIInChI=1S/C25H38N4O4/c1-5-32-22(30)19-8-6-17(7-9-19)12-18-13-26-23(27-14-18)29-20-10-11-21(29)16-28(15-20)24(31)33-25(2,3)4/h13-14,17,19-21H,5-12,15-16H2,1-4H3
InChIKeyPJDGPOSKFHMSKO-UHFFFAOYSA-N
MW458.60 g/mol
LogP3.98
Rot. Bonds5

About tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexyl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexyl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 155390899) has the molecular formula C25H38N4O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexyl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[5-[(4-ethoxycarbonylcyclohexyl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID155390899
Molecular FormulaC25H38N4O4
Molecular Weight458.60 g/mol
Exact Mass458.29
IUPAC Nametert-butyl 8-[5-[(4-ethoxycarbonylcyclohexyl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCCOC(=O)C1CCC(Cc2cnc(N3C4CCC3CN(C(=O)OC(C)(C)C)C4)nc2)CC1
InChIInChI=1S/C25H38N4O4/c1-5-32-22(30)19-8-6-17(7-9-19)12-18-13-26-23(27-14-18)29-20-10-11-21(29)16-28(15-20)24(31)33-25(2,3)4/h13-14,17,19-21H,5-12,15-16H2,1-4H3
InChIKeyPJDGPOSKFHMSKO-UHFFFAOYSA-N
XLogP3.98
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexyl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

Tert-butyl 8-[5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 155390775
2-Tert-butyl-8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
CID 155391149
Tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexylidene)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 155391220
4-[[2-(3,8-Diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 155391365
Ethyl 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate
CID 155391506
3-Methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one
CID 155402309
2-Methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]propan-1-one
CID 155404858
1-[4-[2-(3-Propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone
CID 155404861
2-Methyl-1-[4-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexyl]propan-1-one
CID 155405039
2-Methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]prop-2-en-1-one
CID 155405073
1-[4-[2-(3-Propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]propan-1-one
CID 155405471
3-Methyl-1-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one
CID 155405492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexyl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexyl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 155390899) is tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexyl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexyl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexyl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CCOC(=O)C1CCC(Cc2cnc(N3C4CCC3CN(C(=O)OC(C)(C)C)C4)nc2)CC1.
What is the InChIKey of tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexyl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is PJDGPOSKFHMSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4/c1-5-32-22(30)19-8-6-17(7-9-19)12-18-13-26-23(27-14-18)29-20-10-11-21(29)16-28(15-20)24(31)33-25(2,3)4/h13-14,17,19-21H,5-12,15-16H2,1-4H3.
What are the key properties of tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexyl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexyl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 458.60 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexyl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 155390899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).