(2S,5R)-1-acetyl-6-methoxy-5-methylpiperidine-2-carboxylic acid

C10H17NO4 — CID 57031430

IUPAC(2S,5R)-1-acetyl-6-methoxy-5-methylpiperidine-2-carboxylic acid
SMILESCOC1[C@H](C)CC[C@@H](C(=O)O)N1C(C)=O
InChIInChI=1S/C10H17NO4/c1-6-4-5-8(10(13)14)11(7(2)12)9(6)15-3/h6,8-9H,4-5H2,1-3H3,(H,13,14)/t6-,8+,9?/m1/s1
InChIKeyHATVUCPOJXHXCL-QREJWATPSA-N
MW215.25 g/mol
LogP0.69
Rot. Bonds2

About (2S,5R)-1-acetyl-6-methoxy-5-methylpiperidine-2-carboxylic acid

(2S,5R)-1-acetyl-6-methoxy-5-methylpiperidine-2-carboxylic acid (PubChem CID 57031430) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (2S,5R)-1-acetyl-6-methoxy-5-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-acetyl-6-methoxy-5-methylpiperidine-2-carboxylic acid
PubChem CID57031430
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(2S,5R)-1-acetyl-6-methoxy-5-methylpiperidine-2-carboxylic acid
SMILESCOC1[C@H](C)CC[C@@H](C(=O)O)N1C(C)=O
InChIInChI=1S/C10H17NO4/c1-6-4-5-8(10(13)14)11(7(2)12)9(6)15-3/h6,8-9H,4-5H2,1-3H3,(H,13,14)/t6-,8+,9?/m1/s1
InChIKeyHATVUCPOJXHXCL-QREJWATPSA-N
XLogP0.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 57249393
1-(2,6-dimethoxypiperidin-1-yl)ethanone
CID 21322863
(2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid
CID 161467903
1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethanone;ethane
CID 145255131
(2R,5S)-5-acetyl-1-methylpyrrolidine-2-carboxylic acid
CID 58812271
(2S,5R)-5-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 101111979
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 89467354
(2R)-1-(3,3-dimethylbutoxycarbonyl)-5-methoxypyrrolidine-2-carboxylic acid
CID 172757257
3,6-dimethylcyclohexane-1,2-dicarboxylic acid
CID 18356822
(2S)-2,5-dimethylcyclopentane-1-carboxylic acid
CID 55301029
(1R,2R,4S)-4-methoxy-2-methylcyclohexane-1-carboxylic acid
CID 125470813
piperidine-1,2,6-tricarboxylic acid
CID 22987898

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-acetyl-6-methoxy-5-methylpiperidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-acetyl-6-methoxy-5-methylpiperidine-2-carboxylic acid (CID 57031430) is (2S,5R)-1-acetyl-6-methoxy-5-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-acetyl-6-methoxy-5-methylpiperidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-acetyl-6-methoxy-5-methylpiperidine-2-carboxylic acid is COC1[C@H](C)CC[C@@H](C(=O)O)N1C(C)=O.
What is the InChIKey of (2S,5R)-1-acetyl-6-methoxy-5-methylpiperidine-2-carboxylic acid?
The InChIKey is HATVUCPOJXHXCL-QREJWATPSA-N. The full InChI is InChI=1S/C10H17NO4/c1-6-4-5-8(10(13)14)11(7(2)12)9(6)15-3/h6,8-9H,4-5H2,1-3H3,(H,13,14)/t6-,8+,9?/m1/s1.
What are the key properties of (2S,5R)-1-acetyl-6-methoxy-5-methylpiperidine-2-carboxylic acid?
(2S,5R)-1-acetyl-6-methoxy-5-methylpiperidine-2-carboxylic acid has a molecular weight of 215.25 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-acetyl-6-methoxy-5-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 57031430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).