tert-butyl 7-[2-(dimethylamino)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C19H28N4O4 — CID 171946081

IUPACtert-butyl 7-[2-(dimethylamino)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCN(C)c1ncc(C(=O)C2CC3COCC(C2)N3C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C19H28N4O4/c1-19(2,3)27-18(25)23-14-6-12(7-15(23)11-26-10-14)16(24)13-8-20-17(21-9-13)22(4)5/h8-9,12,14-15H,6-7,10-11H2,1-5H3
InChIKeyYYTGHEMBAVAQRG-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.14
Rot. Bonds3

About tert-butyl 7-[2-(dimethylamino)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-[2-(dimethylamino)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171946081) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is tert-butyl 7-[2-(dimethylamino)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-(dimethylamino)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171946081
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Nametert-butyl 7-[2-(dimethylamino)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCN(C)c1ncc(C(=O)C2CC3COCC(C2)N3C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C19H28N4O4/c1-19(2,3)27-18(25)23-14-6-12(7-15(23)11-26-10-14)16(24)13-8-20-17(21-9-13)22(4)5/h8-9,12,14-15H,6-7,10-11H2,1-5H3
InChIKeyYYTGHEMBAVAQRG-UHFFFAOYSA-N
XLogP2.14
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-(dimethylamino)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-[2-(dimethylamino)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171946081) is tert-butyl 7-[2-(dimethylamino)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-(dimethylamino)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-[2-(dimethylamino)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CN(C)c1ncc(C(=O)C2CC3COCC(C2)N3C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 7-[2-(dimethylamino)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is YYTGHEMBAVAQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-19(2,3)27-18(25)23-14-6-12(7-15(23)11-26-10-14)16(24)13-8-20-17(21-9-13)22(4)5/h8-9,12,14-15H,6-7,10-11H2,1-5H3.
What are the key properties of tert-butyl 7-[2-(dimethylamino)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-[2-(dimethylamino)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-(dimethylamino)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171946081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).