3,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid

C12H22N2O3 — CID 115164768

IUPAC3,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid
SMILESCN1CCCC(NC(=O)C(C)(C)CC(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-12(2,7-10(15)16)11(17)13-9-5-4-6-14(3)8-9/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyXYMBCBGEIHFBKW-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.70
Rot. Bonds4

About 3,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid

3,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid (PubChem CID 115164768) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid
PubChem CID115164768
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid
SMILESCN1CCCC(NC(=O)C(C)(C)CC(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-12(2,7-10(15)16)11(17)13-9-5-4-6-14(3)8-9/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyXYMBCBGEIHFBKW-UHFFFAOYSA-N
XLogP0.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,2-Dimethyl-3-oxo-piperazin-1-yl)-4-oxo-butyric acid
CID 1089068
(1-Neopentyl-3-oxo-2-piperazinyl)acetic acid
CID 2997175
3-Oxo-1-propyl-2-piperazineacetic acid
CID 53408734
(1-Isobutyl-3-oxo-piperazin-2-yl)-acetic acid
CID 3274793
(1-Isopropyl-3-oxo-2-piperazinyl)acetic acid
CID 4207833
N-[4-Diethylamino-1-methylbutyl]succinamic acid
CID 559379
4-Oxo-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]butanoic acid
CID 1519821
4-Amino-I(3)-oxo-1-piperidinebutanoic acid
CID 17609617
4-[(1-Methylpiperidin-4-yl)amino]-4-oxobutanoic acid
CID 20719691
1-(2-Aminopropanoyl)piperidine-4-carboxylic acid
CID 21892260
1-(2-Aminobutanoyl)piperidine-4-carboxylic acid
CID 22086240
1-[2-(2-Methylpropylamino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 22322457

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 3,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid (CID 115164768) is 3,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid is CN1CCCC(NC(=O)C(C)(C)CC(=O)O)C1.
What is the InChIKey of 3,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid?
The InChIKey is XYMBCBGEIHFBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-12(2,7-10(15)16)11(17)13-9-5-4-6-14(3)8-9/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 3,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid?
3,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 115164768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).