3-ethyl-4-pyrrolidin-1-ylpiperidine-4-carboxylic acid

C12H22N2O2 — CID 114510526

IUPAC3-ethyl-4-pyrrolidin-1-ylpiperidine-4-carboxylic acid
SMILESCCC1CNCCC1(C(=O)O)N1CCCC1
InChIInChI=1S/C12H22N2O2/c1-2-10-9-13-6-5-12(10,11(15)16)14-7-3-4-8-14/h10,13H,2-9H2,1H3,(H,15,16)
InChIKeyYXTDKLMVMAWFAC-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.93
Rot. Bonds3

About 3-ethyl-4-pyrrolidin-1-ylpiperidine-4-carboxylic acid

3-ethyl-4-pyrrolidin-1-ylpiperidine-4-carboxylic acid (PubChem CID 114510526) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-ethyl-4-pyrrolidin-1-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-4-pyrrolidin-1-ylpiperidine-4-carboxylic acid
PubChem CID114510526
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name3-ethyl-4-pyrrolidin-1-ylpiperidine-4-carboxylic acid
SMILESCCC1CNCCC1(C(=O)O)N1CCCC1
InChIInChI=1S/C12H22N2O2/c1-2-10-9-13-6-5-12(10,11(15)16)14-7-3-4-8-14/h10,13H,2-9H2,1H3,(H,15,16)
InChIKeyYXTDKLMVMAWFAC-UHFFFAOYSA-N
XLogP0.93
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-4-morpholin-4-ylpiperidine-4-carboxylic acid
CID 114510525
1-(1,4-diazepan-1-yl)-2-methylcyclohexane-1-carboxylic acid
CID 54890527
2,3-dimethyl-1-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
CID 64756445
methyl 3-ethyl-4-(propan-2-ylamino)piperidine-4-carboxylate
CID 114509056
(3R,4R)-4-(2-ethoxy-2-oxoethyl)-3-ethylpiperidine-4-carboxylic acid
CID 97305809
4-piperidin-1-ylpiperidine-4-carboxylic acid
CID 22185355
5-ethyl-3-azaspiro[5.11]heptadecane
CID 79321032
5-ethyl-3-azaspiro[5.7]tridecane
CID 79321134
2-tert-butyl-1-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
CID 43803402
ethyl 2-(3-ethyl-4-hydroxypiperidin-4-yl)-2-methylpropanoate
CID 114510592
5-ethyl-9-methyl-3,9-diazaspiro[5.6]dodecane
CID 79320349
3-ethyl-4-(methylamino)piperidine-4-carboxamide
CID 114508060

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-pyrrolidin-1-ylpiperidine-4-carboxylic acid?
The IUPAC name of 3-ethyl-4-pyrrolidin-1-ylpiperidine-4-carboxylic acid (CID 114510526) is 3-ethyl-4-pyrrolidin-1-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 3-ethyl-4-pyrrolidin-1-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 3-ethyl-4-pyrrolidin-1-ylpiperidine-4-carboxylic acid is CCC1CNCCC1(C(=O)O)N1CCCC1.
What is the InChIKey of 3-ethyl-4-pyrrolidin-1-ylpiperidine-4-carboxylic acid?
The InChIKey is YXTDKLMVMAWFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-2-10-9-13-6-5-12(10,11(15)16)14-7-3-4-8-14/h10,13H,2-9H2,1H3,(H,15,16).
What are the key properties of 3-ethyl-4-pyrrolidin-1-ylpiperidine-4-carboxylic acid?
3-ethyl-4-pyrrolidin-1-ylpiperidine-4-carboxylic acid has a molecular weight of 226.32 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-pyrrolidin-1-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 114510526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).