tert-butyl 8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate

C18H28N4O2 — CID 67117088

IUPACtert-butyl 8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
SMILESCN(C)c1ccnc(N2CC3CCN(C(=O)OC(C)(C)C)CC32)c1
InChIInChI=1S/C18H28N4O2/c1-18(2,3)24-17(23)21-9-7-13-11-22(15(13)12-21)16-10-14(20(4)5)6-8-19-16/h6,8,10,13,15H,7,9,11-12H2,1-5H3
InChIKeyPKRGJVOGHYKUFU-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.59
Rot. Bonds2

About tert-butyl 8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate

tert-butyl 8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 67117088) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is tert-butyl 8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
PubChem CID67117088
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Nametert-butyl 8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
SMILESCN(C)c1ccnc(N2CC3CCN(C(=O)OC(C)(C)C)CC32)c1
InChIInChI=1S/C18H28N4O2/c1-18(2,3)24-17(23)21-9-7-13-11-22(15(13)12-21)16-10-14(20(4)5)6-8-19-16/h6,8,10,13,15H,7,9,11-12H2,1-5H3
InChIKeyPKRGJVOGHYKUFU-UHFFFAOYSA-N
XLogP2.59
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 67116757
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-methyl-2-pyridinyl)piperazine-2-carboxylic acid
CID 97176220
tert-butyl 3-[4-(dimethylamino)phenyl]pyrrolidine-1-carboxylate
CID 151030118
tert-butyl 3-[3-(dimethylamino)phenoxy]pyrrolidine-1-carboxylate
CID 24902561
tert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555274
tert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 137481317
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methyl-methylamino]pyrrolidine-1-carboxylate
CID 71647363
tert-butyl 3-[methyl(pyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647115
tert-butyl 3-[methyl(1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 66862825
(2R)-1-(4-chloropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173884
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate (CID 67117088) is tert-butyl 8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate is CN(C)c1ccnc(N2CC3CCN(C(=O)OC(C)(C)C)CC32)c1.
What is the InChIKey of tert-butyl 8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is PKRGJVOGHYKUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-18(2,3)24-17(23)21-9-7-13-11-22(15(13)12-21)16-10-14(20(4)5)6-8-19-16/h6,8,10,13,15H,7,9,11-12H2,1-5H3.
What are the key properties of tert-butyl 8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
tert-butyl 8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 332.45 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 67117088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).