1-[2,2-dimethyl-3-(oxan-4-yl)propanoyl]piperidine-3-carboxylic acid

C16H27NO4 — CID 102553832

IUPAC1-[2,2-dimethyl-3-(oxan-4-yl)propanoyl]piperidine-3-carboxylic acid
SMILESCC(C)(CC1CCOCC1)C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C16H27NO4/c1-16(2,10-12-5-8-21-9-6-12)15(20)17-7-3-4-13(11-17)14(18)19/h12-13H,3-11H2,1-2H3,(H,18,19)
InChIKeyAUYQEXNPTSCWGD-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.15
Rot. Bonds4

About 1-[2,2-dimethyl-3-(oxan-4-yl)propanoyl]piperidine-3-carboxylic acid

1-[2,2-dimethyl-3-(oxan-4-yl)propanoyl]piperidine-3-carboxylic acid (PubChem CID 102553832) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[2,2-dimethyl-3-(oxan-4-yl)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2,2-dimethyl-3-(oxan-4-yl)propanoyl]piperidine-3-carboxylic acid
PubChem CID102553832
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name1-[2,2-dimethyl-3-(oxan-4-yl)propanoyl]piperidine-3-carboxylic acid
SMILESCC(C)(CC1CCOCC1)C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C16H27NO4/c1-16(2,10-12-5-8-21-9-6-12)15(20)17-7-3-4-13(11-17)14(18)19/h12-13H,3-11H2,1-2H3,(H,18,19)
InChIKeyAUYQEXNPTSCWGD-UHFFFAOYSA-N
XLogP2.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-{1-[(Tert-butoxy)carbonyl]piperidin-4-yl}oxane-4-carboxylic acid
CID 137963850
2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid
CID 25312907
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid
CID 28959843
(3S,5S)-5-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 164641315
3-[(3R)-1-[(2R)-2-(oxan-4-yl)propanoyl]piperidin-3-yl]propanoic acid
CID 129402382
1-(Tetrahydro-2H-pyran-4-carbonyl)piperidine-3-carboxylic acid
CID 43209815
4-(4-Methoxycarbonylpiperidine-1-carbonyl)-2,2-dimethylhexanoic acid
CID 53978513
1-(2,2-Diethyl-4-methylpentanoyl)piperidine-3-carboxylic acid
CID 57700547
1-(3,3,5-Trimethylhexanoyl)piperidine-3-carboxylic acid
CID 57700694
4-[2-(2-Cyanoethoxy)-2-oxoethyl]-4-(2-methylpropyl)piperidine-1-carboxylic acid
CID 66660965
3-(2,2-Dimethylpropoxycarbonyl)-4-(3-hydroxypropyl)piperidine-1-carboxylic acid
CID 67065166
2-Ethoxycarbonyl-6-azaspiro[2.5]octane-6-carboxylic acid
CID 67538841

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-3-(oxan-4-yl)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2,2-dimethyl-3-(oxan-4-yl)propanoyl]piperidine-3-carboxylic acid (CID 102553832) is 1-[2,2-dimethyl-3-(oxan-4-yl)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2,2-dimethyl-3-(oxan-4-yl)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2,2-dimethyl-3-(oxan-4-yl)propanoyl]piperidine-3-carboxylic acid is CC(C)(CC1CCOCC1)C(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[2,2-dimethyl-3-(oxan-4-yl)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is AUYQEXNPTSCWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-16(2,10-12-5-8-21-9-6-12)15(20)17-7-3-4-13(11-17)14(18)19/h12-13H,3-11H2,1-2H3,(H,18,19).
What are the key properties of 1-[2,2-dimethyl-3-(oxan-4-yl)propanoyl]piperidine-3-carboxylic acid?
1-[2,2-dimethyl-3-(oxan-4-yl)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-3-(oxan-4-yl)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 102553832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).