tert-butyl N-[(2R)-3-[(1S,5R)-1-carbamoyl-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-N-methylcarbamate

C17H31N3O4 — CID 173093791

IUPACtert-butyl N-[(2R)-3-[(1S,5R)-1-carbamoyl-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-N-methylcarbamate
SMILESCN(C[C@H](O)CN1[C@@H]2CCC[C@@]1(C(N)=O)CC2)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O4/c1-16(2,3)24-15(23)19(4)10-13(21)11-20-12-6-5-8-17(20,9-7-12)14(18)22/h12-13,21H,5-11H2,1-4H3,(H2,18,22)/t12-,13+,17+/m1/s1
InChIKeyKRLGQGQLYLXYQN-IGCXYCKISA-N
MW341.45 g/mol
LogP1.09
Rot. Bonds5

About tert-butyl N-[(2R)-3-[(1S,5R)-1-carbamoyl-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-N-methylcarbamate

tert-butyl N-[(2R)-3-[(1S,5R)-1-carbamoyl-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-N-methylcarbamate (PubChem CID 173093791) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-[(1S,5R)-1-carbamoyl-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-[(1S,5R)-1-carbamoyl-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-N-methylcarbamate
PubChem CID173093791
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Nametert-butyl N-[(2R)-3-[(1S,5R)-1-carbamoyl-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-N-methylcarbamate
SMILESCN(C[C@H](O)CN1[C@@H]2CCC[C@@]1(C(N)=O)CC2)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O4/c1-16(2,3)24-15(23)19(4)10-13(21)11-20-12-6-5-8-17(20,9-7-12)14(18)22/h12-13,21H,5-11H2,1-4H3,(H2,18,22)/t12-,13+,17+/m1/s1
InChIKeyKRLGQGQLYLXYQN-IGCXYCKISA-N
XLogP1.09
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R)-3-[(1S,5R)-1-carbamoyl-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-N-methylcarbamate with MolForge

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Related Compounds

(1S,5R)-8-[(2R)-3-[carbamoyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173029569
(1S,5R)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173087262
tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
(1R,5R)-8-[2-hydroxy-3-(4-propylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173118512
tert-butyl N-[(2R,3S)-2-amino-3-cyclohexyl-3-hydroxypropyl]-N-methylcarbamate
CID 59201362
(1S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 71251663
tert-butyl N-[2-(3,3-difluorocyclobutyl)-2-hydroxyethyl]-N-methylcarbamate
CID 167740963
methyl 2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 86646376
tert-butyl N-[3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111117825
tert-butyl N-[(2R,3S)-2-amino-3-hydroxy-4-methylpentyl]-N-methylcarbamate
CID 87303261
ethyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 10682716
tert-butyl N-(2-bromopropyl)-N-methylcarbamate
CID 114293384

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-[(1S,5R)-1-carbamoyl-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2R)-3-[(1S,5R)-1-carbamoyl-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-N-methylcarbamate (CID 173093791) is tert-butyl N-[(2R)-3-[(1S,5R)-1-carbamoyl-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-[(1S,5R)-1-carbamoyl-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-[(1S,5R)-1-carbamoyl-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-N-methylcarbamate is CN(C[C@H](O)CN1[C@@H]2CCC[C@@]1(C(N)=O)CC2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-3-[(1S,5R)-1-carbamoyl-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-N-methylcarbamate?
The InChIKey is KRLGQGQLYLXYQN-IGCXYCKISA-N. The full InChI is InChI=1S/C17H31N3O4/c1-16(2,3)24-15(23)19(4)10-13(21)11-20-12-6-5-8-17(20,9-7-12)14(18)22/h12-13,21H,5-11H2,1-4H3,(H2,18,22)/t12-,13+,17+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-[(1S,5R)-1-carbamoyl-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-N-methylcarbamate?
tert-butyl N-[(2R)-3-[(1S,5R)-1-carbamoyl-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-N-methylcarbamate has a molecular weight of 341.45 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-[(1S,5R)-1-carbamoyl-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-N-methylcarbamate is sourced from PubChem (CID 173093791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).