tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate

C17H25N3O2 — CID 67116757

IUPACtert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
SMILESCc1cccc(N2C[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]32)n1
InChIInChI=1S/C17H25N3O2/c1-12-6-5-7-15(18-12)20-10-13-8-9-19(11-14(13)20)16(21)22-17(2,3)4/h5-7,13-14H,8-11H2,1-4H3/t13-,14-/m0/s1
InChIKeyXMKBEAKIVPEYHX-KBPBESRZSA-N
MW303.41 g/mol
LogP2.84
Rot. Bonds1

About tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate

tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 67116757) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
PubChem CID67116757
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Nametert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
SMILESCc1cccc(N2C[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]32)n1
InChIInChI=1S/C17H25N3O2/c1-12-6-5-7-15(18-12)20-10-13-8-9-19(11-14(13)20)16(21)22-17(2,3)4/h5-7,13-14H,8-11H2,1-4H3/t13-,14-/m0/s1
InChIKeyXMKBEAKIVPEYHX-KBPBESRZSA-N
XLogP2.84
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 67117088
tert-butyl 4-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24960702
tert-butyl 4-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3408286
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate
CID 167093707
tert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 137481317
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272
(2R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95731983
tert-butyl 3-[2-[(6-methyl-2-pyridinyl)amino]ethyl]piperidine-1-carboxylate
CID 133483087
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 118253104

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate (CID 67116757) is tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate is Cc1cccc(N2C[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]32)n1.
What is the InChIKey of tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is XMKBEAKIVPEYHX-KBPBESRZSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-12-6-5-7-15(18-12)20-10-13-8-9-19(11-14(13)20)16(21)22-17(2,3)4/h5-7,13-14H,8-11H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 303.41 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 67116757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).