tert-butyl N-[(2R,3R)-2-(hydroxymethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate

C17H20N2O4 — CID 90149697

IUPACtert-butyl N-[(2R,3R)-2-(hydroxymethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2cccc3ccc(=O)n(c23)[C@H]1CO
InChIInChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)18-14-11-6-4-5-10-7-8-13(21)19(15(10)11)12(14)9-20/h4-8,12,14,20H,9H2,1-3H3,(H,18,22)/t12-,14+/m0/s1
InChIKeyWSMCLISRVJADRY-GXTWGEPZSA-N
MW316.36 g/mol
LogP2.11
Rot. Bonds2

About tert-butyl N-[(2R,3R)-2-(hydroxymethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate

tert-butyl N-[(2R,3R)-2-(hydroxymethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate (PubChem CID 90149697) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-2-(hydroxymethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-2-(hydroxymethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate
PubChem CID90149697
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nametert-butyl N-[(2R,3R)-2-(hydroxymethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2cccc3ccc(=O)n(c23)[C@H]1CO
InChIInChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)18-14-11-6-4-5-10-7-8-13(21)19(15(10)11)12(14)9-20/h4-8,12,14,20H,9H2,1-3H3,(H,18,22)/t12-,14+/m0/s1
InChIKeyWSMCLISRVJADRY-GXTWGEPZSA-N
XLogP2.11
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R,3R)-2-(hydroxymethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate with MolForge

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Related Compounds

[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dihydroacenaphthylen-1-yl] acetate
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tert-butyl N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 163763965
tert-butyl N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142301737
tert-butyl N-[2-(hydroxymethyl)-4-oxoazetidin-3-yl]carbamate
CID 14329172
tert-butyl N-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydrophenanthren-2-yl]carbamate
CID 22843619
tert-butyl N-[(1R)-1-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]carbamate
CID 59684529
tert-butyl N-[(3S)-5-methoxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate
CID 131744780
tert-butyl N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 28875372
tert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate
CID 177204659
tert-butyl N-[(2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 176982067
[(R)-[(2R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] methanesulfonate
CID 91543466
tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-2-(hydroxymethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-2-(hydroxymethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate (CID 90149697) is tert-butyl N-[(2R,3R)-2-(hydroxymethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R)-2-(hydroxymethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-2-(hydroxymethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1c2cccc3ccc(=O)n(c23)[C@H]1CO.
What is the InChIKey of tert-butyl N-[(2R,3R)-2-(hydroxymethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate?
The InChIKey is WSMCLISRVJADRY-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)18-14-11-6-4-5-10-7-8-13(21)19(15(10)11)12(14)9-20/h4-8,12,14,20H,9H2,1-3H3,(H,18,22)/t12-,14+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3R)-2-(hydroxymethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate?
tert-butyl N-[(2R,3R)-2-(hydroxymethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate has a molecular weight of 316.36 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-2-(hydroxymethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate is sourced from PubChem (CID 90149697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).