3-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-methoxypropanoic acid

C12H22N2O4 — CID 114144778

IUPAC3-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-8-5-4-6-9(2)14(8)12(17)13-7-10(18-3)11(15)16/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t8-,9+,10?
InChIKeyHHSXZXAAMQASRV-ULKQDVFKSA-N
MW258.32 g/mol
LogP1.06
Rot. Bonds4

About 3-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-methoxypropanoic acid

3-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-methoxypropanoic acid (PubChem CID 114144778) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-methoxypropanoic acid
PubChem CID114144778
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-8-5-4-6-9(2)14(8)12(17)13-7-10(18-3)11(15)16/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t8-,9+,10?
InChIKeyHHSXZXAAMQASRV-ULKQDVFKSA-N
XLogP1.06
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methoxy-3-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid
CID 106110273
2-Methoxy-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid
CID 106110274
4-(4,4,4-Trifluorobutan-2-ylcarbamoyl)morpholine-2-carboxylic acid
CID 114131794
4-(5,5,5-Trifluoropentylcarbamoyl)morpholine-2-carboxylic acid
CID 115521511
4-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]morpholine-2-carboxylic acid
CID 138045294
3-[[4-(Carboxymethoxy)piperidine-1-carbonyl]amino]propanoic acid
CID 142640252
4-(Hexan-2-ylcarbamoyl)morpholine-2-carboxylic acid
CID 55050551
4-[2-[Ethyl(methyl)amino]ethylcarbamoyl]morpholine-2-carboxylic acid
CID 55097741
4-(4-Methylpentylcarbamoyl)morpholine-2-carboxylic acid
CID 55133531
4-(Oxan-3-ylcarbamoyl)morpholine-2-carboxylic acid
CID 55188600
2-[1-(Propan-2-ylcarbamoyl)piperidin-4-yl]oxyacetic acid
CID 55251239
2-[1-(Butan-2-ylcarbamoyl)piperidin-4-yl]oxyacetic acid
CID 55251240

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-methoxypropanoic acid (CID 114144778) is 3-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-methoxypropanoic acid is COC(CNC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O.
What is the InChIKey of 3-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-methoxypropanoic acid?
The InChIKey is HHSXZXAAMQASRV-ULKQDVFKSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-8-5-4-6-9(2)14(8)12(17)13-7-10(18-3)11(15)16/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t8-,9+,10?.
What are the key properties of 3-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-methoxypropanoic acid?
3-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-methoxypropanoic acid has a molecular weight of 258.32 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-methoxypropanoic acid is sourced from PubChem (CID 114144778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).