2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-methylamino]propanoic acid

C12H22N2O3 — CID 104967956

IUPAC2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)N1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C12H22N2O3/c1-8-6-5-7-9(2)14(8)12(17)13(4)10(3)11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16)/t8-,9+,10?
InChIKeyZZCSYZUKPATOOZ-ULKQDVFKSA-N
MW242.32 g/mol
LogP1.77
Rot. Bonds2

About 2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-methylamino]propanoic acid

2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-methylamino]propanoic acid (PubChem CID 104967956) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-methylamino]propanoic acid
PubChem CID104967956
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)N1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C12H22N2O3/c1-8-6-5-7-9(2)14(8)12(17)13(4)10(3)11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16)/t8-,9+,10?
InChIKeyZZCSYZUKPATOOZ-ULKQDVFKSA-N
XLogP1.77
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 124835751
(2S)-2-[cyclopentyl(methyl)amino]propanoic acid;hydrochloride
CID 69352302
2-[cyclohexyl(methyl)amino]propanoic acid
CID 22906743
4-[(2,6-dimethylpiperidine-1-carbonyl)-methylamino]butanoic acid
CID 43329817
2-[(2,6-dimethylpiperidine-1-carbonyl)-propan-2-ylamino]acetic acid
CID 61189877
2-[methyl-(4-propan-2-ylpiperidine-1-carbonyl)amino]propanoic acid
CID 103500513
(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]propanoic acid
CID 104968084
2-[[cycloheptyl(methyl)carbamoyl]-methylamino]propanoic acid
CID 62638480
2,2-dichloro-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3699318
cyclopropyl-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 130610084
2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 61190709
4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-methylamino]oxolane-3-carboxylic acid
CID 104967966

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-methylamino]propanoic acid (CID 104967956) is 2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)N1[C@H](C)CCC[C@@H]1C.
What is the InChIKey of 2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-methylamino]propanoic acid?
The InChIKey is ZZCSYZUKPATOOZ-ULKQDVFKSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-8-6-5-7-9(2)14(8)12(17)13(4)10(3)11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16)/t8-,9+,10?.
What are the key properties of 2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-methylamino]propanoic acid?
2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-methylamino]propanoic acid has a molecular weight of 242.32 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 104967956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).