methyl (1R,2S,5S,6S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.1]heptane-6-carboxylate

C9H13NO4 — CID 130891164

IUPACmethyl (1R,2S,5S,6S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.1]heptane-6-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C[C@@H]1C(=O)N[C@@H]2CO
InChIInChI=1S/C9H13NO4/c1-14-9(13)7-4-2-5(7)8(12)10-6(4)3-11/h4-7,11H,2-3H2,1H3,(H,10,12)/t4-,5-,6+,7-/m0/s1
InChIKeyMXMGAZCHUDQRNN-YTLHQDLWSA-N
MW199.21 g/mol
LogP-1.10
Rot. Bonds2

About methyl (1R,2S,5S,6S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.1]heptane-6-carboxylate

methyl (1R,2S,5S,6S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 130891164) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl (1R,2S,5S,6S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S,6S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID130891164
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namemethyl (1R,2S,5S,6S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.1]heptane-6-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C[C@@H]1C(=O)N[C@@H]2CO
InChIInChI=1S/C9H13NO4/c1-14-9(13)7-4-2-5(7)8(12)10-6(4)3-11/h4-7,11H,2-3H2,1H3,(H,10,12)/t4-,5-,6+,7-/m0/s1
InChIKeyMXMGAZCHUDQRNN-YTLHQDLWSA-N
XLogP-1.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2S,5S,6S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.1]heptane-6-carboxylate with MolForge

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Related Compounds

(3S,3aS,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydroisoindol-1-one
CID 11745553
methyl (1S,3R,6S,7R,9S)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 98066460
(3S,3aS,7aR)-3-(hydroxymethyl)-2,3,3a,4,7,7a-hexahydroisoindol-1-one
CID 67518726
methyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate
CID 130905595
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820
(3R,4R,5S)-5-(hydroxymethyl)-3,4-dimethylpyrrolidin-2-one
CID 129405542
methyl (1R,5R,6S)-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130877712
dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate
CID 99959650
dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate
CID 15040134
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
dimethyl (1S,2S,3R,4R)-5-hydroxy-6-oxobicyclo[2.2.2]octane-2,3-dicarboxylate
CID 10801036

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S,6S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of methyl (1R,2S,5S,6S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.1]heptane-6-carboxylate (CID 130891164) is methyl (1R,2S,5S,6S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S,6S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for methyl (1R,2S,5S,6S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.1]heptane-6-carboxylate is COC(=O)[C@H]1[C@H]2C[C@@H]1C(=O)N[C@@H]2CO.
What is the InChIKey of methyl (1R,2S,5S,6S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is MXMGAZCHUDQRNN-YTLHQDLWSA-N. The full InChI is InChI=1S/C9H13NO4/c1-14-9(13)7-4-2-5(7)8(12)10-6(4)3-11/h4-7,11H,2-3H2,1H3,(H,10,12)/t4-,5-,6+,7-/m0/s1.
What are the key properties of methyl (1R,2S,5S,6S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.1]heptane-6-carboxylate?
methyl (1R,2S,5S,6S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 199.21 g/mol, XLogP of -1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S,6S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 130891164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).