1-[2-(butan-2-ylamino)acetyl]-3-methylpiperidine-4-carboxylic acid

C13H24N2O3 — CID 114278516

IUPAC1-[2-(butan-2-ylamino)acetyl]-3-methylpiperidine-4-carboxylic acid
SMILESCCC(C)NCC(=O)N1CCC(C(=O)O)C(C)C1
InChIInChI=1S/C13H24N2O3/c1-4-10(3)14-7-12(16)15-6-5-11(13(17)18)9(2)8-15/h9-11,14H,4-8H2,1-3H3,(H,17,18)
InChIKeyOJYXUCAZJKBIRT-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.94
Rot. Bonds5

About 1-[2-(butan-2-ylamino)acetyl]-3-methylpiperidine-4-carboxylic acid

1-[2-(butan-2-ylamino)acetyl]-3-methylpiperidine-4-carboxylic acid (PubChem CID 114278516) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[2-(butan-2-ylamino)acetyl]-3-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(butan-2-ylamino)acetyl]-3-methylpiperidine-4-carboxylic acid
PubChem CID114278516
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name1-[2-(butan-2-ylamino)acetyl]-3-methylpiperidine-4-carboxylic acid
SMILESCCC(C)NCC(=O)N1CCC(C(=O)O)C(C)C1
InChIInChI=1S/C13H24N2O3/c1-4-10(3)14-7-12(16)15-6-5-11(13(17)18)9(2)8-15/h9-11,14H,4-8H2,1-3H3,(H,17,18)
InChIKeyOJYXUCAZJKBIRT-UHFFFAOYSA-N
XLogP0.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-butanoyl-3-methylpiperidine-4-carboxylic acid
CID 20606403
1-[2-(butan-2-ylamino)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107068932
1-(1-ethoxypropan-2-ylcarbamoyl)-3-methylpiperidine-4-carboxylic acid
CID 114278573
2-(butan-2-ylamino)-1-(4-ethoxypiperidin-1-yl)ethanone
CID 61216682
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(butan-2-ylamino)ethanone
CID 55164061
3-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-4-carboxylic acid
CID 146108336
3-methyl-1-(methylcarbamoyl)piperidine-4-carboxylic acid
CID 130516067
1-(azocan-1-yl)-2-(butan-2-ylamino)ethanone
CID 60671529
1-[(2R)-2-aminopentanoyl]-3-methylpiperidine-4-carboxylic acid
CID 114278530
3-methyl-1-[[2-(methylamino)-2-oxoethyl]carbamoyl]piperidine-4-carboxylic acid
CID 114278565
2-(butan-2-ylamino)-1-(3-propoxypiperidin-1-yl)ethanone
CID 61170154
2-(butan-2-ylamino)-1-(4-phenoxypiperidin-1-yl)ethanone
CID 60858856

Frequently Asked Questions

What is the IUPAC name of 1-[2-(butan-2-ylamino)acetyl]-3-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(butan-2-ylamino)acetyl]-3-methylpiperidine-4-carboxylic acid (CID 114278516) is 1-[2-(butan-2-ylamino)acetyl]-3-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(butan-2-ylamino)acetyl]-3-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(butan-2-ylamino)acetyl]-3-methylpiperidine-4-carboxylic acid is CCC(C)NCC(=O)N1CCC(C(=O)O)C(C)C1.
What is the InChIKey of 1-[2-(butan-2-ylamino)acetyl]-3-methylpiperidine-4-carboxylic acid?
The InChIKey is OJYXUCAZJKBIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-4-10(3)14-7-12(16)15-6-5-11(13(17)18)9(2)8-15/h9-11,14H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 1-[2-(butan-2-ylamino)acetyl]-3-methylpiperidine-4-carboxylic acid?
1-[2-(butan-2-ylamino)acetyl]-3-methylpiperidine-4-carboxylic acid has a molecular weight of 256.35 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(butan-2-ylamino)acetyl]-3-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 114278516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).