tert-butyl (1R)-5-(6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate

C18H25N3O4 — CID 176817106

IUPACtert-butyl (1R)-5-(6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)[C@@H]3CCC32)cn1
InChIInChI=1S/C18H25N3O4/c1-18(2,3)25-17(23)21-10-9-20(14-7-8-15(14)21)12-5-6-13(19-11-12)16(22)24-4/h5-6,11,14-15H,7-10H2,1-4H3/t14?,15-/m1/s1
InChIKeyFKASQGINSRQUGM-YSSOQSIOSA-N
MW347.42 g/mol
LogP2.46
Rot. Bonds2

About tert-butyl (1R)-5-(6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate

tert-butyl (1R)-5-(6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 176817106) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is tert-butyl (1R)-5-(6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-5-(6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
PubChem CID176817106
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nametert-butyl (1R)-5-(6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)[C@@H]3CCC32)cn1
InChIInChI=1S/C18H25N3O4/c1-18(2,3)25-17(23)21-10-9-20(14-7-8-15(14)21)12-5-6-13(19-11-12)16(22)24-4/h5-6,11,14-15H,7-10H2,1-4H3/t14?,15-/m1/s1
InChIKeyFKASQGINSRQUGM-YSSOQSIOSA-N
XLogP2.46
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R)-5-(6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methane;methyl 5-bromopyridine-2-carboxylate;hydrochloride
CID 158145270
methyl 5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-2-carboxylate
CID 166021842
methyl 5-[4-(2-methylbutan-2-yloxycarbonyl)piperidin-1-yl]pyridine-2-carboxylate
CID 166113676
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
methyl 5-[4-(dimethoxymethyl)piperidin-1-yl]pyridine-2-carboxylate
CID 171800424
methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate
CID 67125893
methyl 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 168758594
tert-butyl 2-(4-methoxycarbonylphenyl)sulfanylpyrrolidine-1-carboxylate
CID 162412373
methyl 5-(6-methoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate
CID 46738787
tert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 178149080
tert-butyl (3R)-3-(5-amino-2-methoxycarbonyl-4-pyridinyl)morpholine-4-carboxylate
CID 177204743
methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyridine-2-carboxylate
CID 164602310

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-5-(6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of tert-butyl (1R)-5-(6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate (CID 176817106) is tert-butyl (1R)-5-(6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R)-5-(6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1R)-5-(6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate is COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)[C@@H]3CCC32)cn1.
What is the InChIKey of tert-butyl (1R)-5-(6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is FKASQGINSRQUGM-YSSOQSIOSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-18(2,3)25-17(23)21-10-9-20(14-7-8-15(14)21)12-5-6-13(19-11-12)16(22)24-4/h5-6,11,14-15H,7-10H2,1-4H3/t14?,15-/m1/s1.
What are the key properties of tert-butyl (1R)-5-(6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?
tert-butyl (1R)-5-(6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-5-(6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 176817106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).