(2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoic acid

C16H26N2O6 — CID 166693580

IUPAC(2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoic acid
SMILESCOCC1(COC(=O)N[C@H](C(=O)O)C(C)C)C(=O)C2CCN1CC2
InChIInChI=1S/C16H26N2O6/c1-10(2)12(14(20)21)17-15(22)24-9-16(8-23-3)13(19)11-4-6-18(16)7-5-11/h10-12H,4-9H2,1-3H3,(H,17,22)(H,20,21)/t12-,16?/m0/s1
InChIKeyHCVZVNDDXQHTKU-HKALDPMFSA-N
MW342.39 g/mol
LogP0.50
Rot. Bonds7

About (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoic acid

(2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoic acid (PubChem CID 166693580) has the molecular formula C16H26N2O6 and a molecular weight of 342.39 g/mol. Its IUPAC name is (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoic acid
PubChem CID166693580
Molecular FormulaC16H26N2O6
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Name(2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoic acid
SMILESCOCC1(COC(=O)N[C@H](C(=O)O)C(C)C)C(=O)C2CCN1CC2
InChIInChI=1S/C16H26N2O6/c1-10(2)12(14(20)21)17-15(22)24-9-16(8-23-3)13(19)11-4-6-18(16)7-5-11/h10-12H,4-9H2,1-3H3,(H,17,22)(H,20,21)/t12-,16?/m0/s1
InChIKeyHCVZVNDDXQHTKU-HKALDPMFSA-N
XLogP0.50
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

[2-(Dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
CID 58899570
[2-(Hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-amino-3-methylbutanoate
CID 58899575
[2-(Carbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl carbamate
CID 58899585
[2-(methylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-methylcarbamate
CID 70333821
[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 156824478
[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate
CID 156824484
[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 156824502
2-[[2-(Methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoic acid
CID 166693582
[2-(Methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate
CID 166693632
[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]acetate
CID 166693814
[2-(Methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-amino-3-methylbutanoate
CID 166693850
[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate
CID 166693916

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoic acid (CID 166693580) is (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoic acid is COCC1(COC(=O)N[C@H](C(=O)O)C(C)C)C(=O)C2CCN1CC2.
What is the InChIKey of (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoic acid?
The InChIKey is HCVZVNDDXQHTKU-HKALDPMFSA-N. The full InChI is InChI=1S/C16H26N2O6/c1-10(2)12(14(20)21)17-15(22)24-9-16(8-23-3)13(19)11-4-6-18(16)7-5-11/h10-12H,4-9H2,1-3H3,(H,17,22)(H,20,21)/t12-,16?/m0/s1.
What are the key properties of (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoic acid?
(2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoic acid has a molecular weight of 342.39 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 166693580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).