3,3-dimethylbutyl 2-methylpiperidine-4-carboxylate

C13H25NO2 — CID 106743813

IUPAC3,3-dimethylbutyl 2-methylpiperidine-4-carboxylate
SMILESCC1CC(C(=O)OCCC(C)(C)C)CCN1
InChIInChI=1S/C13H25NO2/c1-10-9-11(5-7-14-10)12(15)16-8-6-13(2,3)4/h10-11,14H,5-9H2,1-4H3
InChIKeyLQIHRNWGNIFLCA-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.35
Rot. Bonds3

About 3,3-dimethylbutyl 2-methylpiperidine-4-carboxylate

3,3-dimethylbutyl 2-methylpiperidine-4-carboxylate (PubChem CID 106743813) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3,3-dimethylbutyl 2-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name3,3-dimethylbutyl 2-methylpiperidine-4-carboxylate
PubChem CID106743813
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3,3-dimethylbutyl 2-methylpiperidine-4-carboxylate
SMILESCC1CC(C(=O)OCCC(C)(C)C)CCN1
InChIInChI=1S/C13H25NO2/c1-10-9-11(5-7-14-10)12(15)16-8-6-13(2,3)4/h10-11,14H,5-9H2,1-4H3
InChIKeyLQIHRNWGNIFLCA-UHFFFAOYSA-N
XLogP2.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

butyl 2-methylpiperidine-4-carboxylate
CID 106743768
3,3-dimethylbutyl (3R)-piperidine-3-carboxylate
CID 81119867
methyl 2-methylpiperidine-4-carboxylate;hydrochloride
CID 121333420
2-methylpentyl 2-methylpiperidine-4-carboxylate
CID 106743825
benzyl (2S)-2-methylpiperidine-4-carboxylate
CID 58583746
2-ethylhexyl 2-methylpiperidine-4-carboxylate
CID 106743792
oxetan-3-yl 2-methylpiperidine-4-carboxylate
CID 106743823
1-(2-methylpiperidin-4-yl)propan-1-one
CID 165461766
thiophen-2-ylmethyl 2-methylpiperidine-4-carboxylate
CID 106743801
diethyl (2R,4S)-piperidine-2,4-dicarboxylate
CID 95970372
2-[(2-methylpropan-2-yl)oxy]ethyl pyrrolidine-3-carboxylate
CID 112588197
methyl 2,2-dimethyl-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]propanoate
CID 120633673

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 2-methylpiperidine-4-carboxylate?
The IUPAC name of 3,3-dimethylbutyl 2-methylpiperidine-4-carboxylate (CID 106743813) is 3,3-dimethylbutyl 2-methylpiperidine-4-carboxylate.
What is the SMILES notation for 3,3-dimethylbutyl 2-methylpiperidine-4-carboxylate?
The canonical SMILES for 3,3-dimethylbutyl 2-methylpiperidine-4-carboxylate is CC1CC(C(=O)OCCC(C)(C)C)CCN1.
What is the InChIKey of 3,3-dimethylbutyl 2-methylpiperidine-4-carboxylate?
The InChIKey is LQIHRNWGNIFLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10-9-11(5-7-14-10)12(15)16-8-6-13(2,3)4/h10-11,14H,5-9H2,1-4H3.
What are the key properties of 3,3-dimethylbutyl 2-methylpiperidine-4-carboxylate?
3,3-dimethylbutyl 2-methylpiperidine-4-carboxylate has a molecular weight of 227.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 106743813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).