(3S)-1-(3,4-dimethylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

C13H22N2O3 — CID 81123191

IUPAC(3S)-1-(3,4-dimethylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
SMILESCC1CN(C(=O)N2CCC[C@H](C(=O)O)C2)CC1C
InChIInChI=1S/C13H22N2O3/c1-9-6-15(7-10(9)2)13(18)14-5-3-4-11(8-14)12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)/t9?,10?,11-/m0/s1
InChIKeyQJKOUYYQYOYREY-ILDUYXDCSA-N
MW254.33 g/mol
LogP1.49
Rot. Bonds1

About (3S)-1-(3,4-dimethylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

(3S)-1-(3,4-dimethylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid (PubChem CID 81123191) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is (3S)-1-(3,4-dimethylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3,4-dimethylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
PubChem CID81123191
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name(3S)-1-(3,4-dimethylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
SMILESCC1CN(C(=O)N2CCC[C@H](C(=O)O)C2)CC1C
InChIInChI=1S/C13H22N2O3/c1-9-6-15(7-10(9)2)13(18)14-5-3-4-11(8-14)12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)/t9?,10?,11-/m0/s1
InChIKeyQJKOUYYQYOYREY-ILDUYXDCSA-N
XLogP1.49
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-(4-hydroxy-3-methylpiperidine-1-carbonyl)piperidine-3-carboxylic acid
CID 104941009
(3R)-1-(3,4-dihydroxypyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 106670650
1-(4-methylazepane-1-carbonyl)piperidine-3-carboxylic acid
CID 63627410
1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136251
(3R)-1-(3-methoxy-4-methylpiperidine-1-carbonyl)piperidine-3-carboxylic acid
CID 102962808
(3S)-1-(2-methylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81126014
(3R)-1-(2-methyl-1,4-oxazepane-4-carbonyl)piperidine-3-carboxylic acid
CID 81120994
1-[4-(dimethylamino)piperidine-1-carbonyl]piperidine-3-carboxylic acid
CID 43586350
1-(2-methylpiperidine-1-carbonyl)piperidine-3-carboxylic acid
CID 43135680
(3S)-1-(4-ethyl-3-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
CID 81125816
1-acetylpiperidine-3-carboxylic acid
CID 14043896
(3S)-1-(4-aminopiperidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81125729

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-dimethylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3,4-dimethylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid (CID 81123191) is (3S)-1-(3,4-dimethylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3,4-dimethylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3,4-dimethylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid is CC1CN(C(=O)N2CCC[C@H](C(=O)O)C2)CC1C.
What is the InChIKey of (3S)-1-(3,4-dimethylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is QJKOUYYQYOYREY-ILDUYXDCSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9-6-15(7-10(9)2)13(18)14-5-3-4-11(8-14)12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)/t9?,10?,11-/m0/s1.
What are the key properties of (3S)-1-(3,4-dimethylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
(3S)-1-(3,4-dimethylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-dimethylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 81123191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).