ethyl N-[(1R,5S)-5,8,8-trimethyl-4,7-dioxo-6-azabicyclo[3.2.1]octan-6-yl]carbamate

C13H20N2O4 — CID 98172614

IUPACethyl N-[(1R,5S)-5,8,8-trimethyl-4,7-dioxo-6-azabicyclo[3.2.1]octan-6-yl]carbamate
SMILESCCOC(=O)NN1C(=O)[C@@H]2CCC(=O)[C@]1(C)C2(C)C
InChIInChI=1S/C13H20N2O4/c1-5-19-11(18)14-15-10(17)8-6-7-9(16)13(15,4)12(8,2)3/h8H,5-7H2,1-4H3,(H,14,18)/t8-,13+/m0/s1
InChIKeyNRBDYZXPMGPMMZ-ISVAXAHUSA-N
MW268.31 g/mol
LogP1.25
Rot. Bonds2

About ethyl N-[(1R,5S)-5,8,8-trimethyl-4,7-dioxo-6-azabicyclo[3.2.1]octan-6-yl]carbamate

ethyl N-[(1R,5S)-5,8,8-trimethyl-4,7-dioxo-6-azabicyclo[3.2.1]octan-6-yl]carbamate (PubChem CID 98172614) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl N-[(1R,5S)-5,8,8-trimethyl-4,7-dioxo-6-azabicyclo[3.2.1]octan-6-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1R,5S)-5,8,8-trimethyl-4,7-dioxo-6-azabicyclo[3.2.1]octan-6-yl]carbamate
PubChem CID98172614
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nameethyl N-[(1R,5S)-5,8,8-trimethyl-4,7-dioxo-6-azabicyclo[3.2.1]octan-6-yl]carbamate
SMILESCCOC(=O)NN1C(=O)[C@@H]2CCC(=O)[C@]1(C)C2(C)C
InChIInChI=1S/C13H20N2O4/c1-5-19-11(18)14-15-10(17)8-6-7-9(16)13(15,4)12(8,2)3/h8H,5-7H2,1-4H3,(H,14,18)/t8-,13+/m0/s1
InChIKeyNRBDYZXPMGPMMZ-ISVAXAHUSA-N
XLogP1.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl N-[(1R,5S)-5,8,8-trimethyl-4,7-dioxo-6-azabicyclo[3.2.1]octan-6-yl]carbamate 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

trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate
CID 130891027
ethyl N-(2-oxopiperidin-1-yl)carbamate
CID 130667118
ethyl N-(4-oxocyclohexyl)carbamate
CID 12546192
ethyl N-[(1R,2S)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)propyl]carbamate
CID 102489557
ethyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 10856185
ethyl N-(2,4-dioxo-1,3-thiazolidin-3-yl)carbamate
CID 141348267
ethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 7054096
ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate
CID 15358060
ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 67339971
ethyl N-(4-hydroxy-4-methylcyclohexyl)carbamate
CID 22273026
diethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 15618374
cis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate
CID 10330815

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1R,5S)-5,8,8-trimethyl-4,7-dioxo-6-azabicyclo[3.2.1]octan-6-yl]carbamate?
The IUPAC name of ethyl N-[(1R,5S)-5,8,8-trimethyl-4,7-dioxo-6-azabicyclo[3.2.1]octan-6-yl]carbamate (CID 98172614) is ethyl N-[(1R,5S)-5,8,8-trimethyl-4,7-dioxo-6-azabicyclo[3.2.1]octan-6-yl]carbamate.
What is the SMILES notation for ethyl N-[(1R,5S)-5,8,8-trimethyl-4,7-dioxo-6-azabicyclo[3.2.1]octan-6-yl]carbamate?
The canonical SMILES for ethyl N-[(1R,5S)-5,8,8-trimethyl-4,7-dioxo-6-azabicyclo[3.2.1]octan-6-yl]carbamate is CCOC(=O)NN1C(=O)[C@@H]2CCC(=O)[C@]1(C)C2(C)C.
What is the InChIKey of ethyl N-[(1R,5S)-5,8,8-trimethyl-4,7-dioxo-6-azabicyclo[3.2.1]octan-6-yl]carbamate?
The InChIKey is NRBDYZXPMGPMMZ-ISVAXAHUSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-5-19-11(18)14-15-10(17)8-6-7-9(16)13(15,4)12(8,2)3/h8H,5-7H2,1-4H3,(H,14,18)/t8-,13+/m0/s1.
What are the key properties of ethyl N-[(1R,5S)-5,8,8-trimethyl-4,7-dioxo-6-azabicyclo[3.2.1]octan-6-yl]carbamate?
ethyl N-[(1R,5S)-5,8,8-trimethyl-4,7-dioxo-6-azabicyclo[3.2.1]octan-6-yl]carbamate has a molecular weight of 268.31 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1R,5S)-5,8,8-trimethyl-4,7-dioxo-6-azabicyclo[3.2.1]octan-6-yl]carbamate is sourced from PubChem (CID 98172614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).