(3S,4S)-1-(4-ethylpiperazine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

C13H23N3O3 — CID 114085861

IUPAC(3S,4S)-1-(4-ethylpiperazine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCCN1CCN(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)CC1
InChIInChI=1S/C13H23N3O3/c1-3-14-4-6-15(7-5-14)13(19)16-8-10(2)11(9-16)12(17)18/h10-11H,3-9H2,1-2H3,(H,17,18)/t10-,11-/m1/s1
InChIKeyQGAQETCJOSFOSJ-GHMZBOCLSA-N
MW269.34 g/mol
LogP0.40
Rot. Bonds2

About (3S,4S)-1-(4-ethylpiperazine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(4-ethylpiperazine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 114085861) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is (3S,4S)-1-(4-ethylpiperazine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-ethylpiperazine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID114085861
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name(3S,4S)-1-(4-ethylpiperazine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCCN1CCN(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)CC1
InChIInChI=1S/C13H23N3O3/c1-3-14-4-6-15(7-5-14)13(19)16-8-10(2)11(9-16)12(17)18/h10-11H,3-9H2,1-2H3,(H,17,18)/t10-,11-/m1/s1
InChIKeyQGAQETCJOSFOSJ-GHMZBOCLSA-N
XLogP0.40
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-3-carboxylic acid
CID 63721838
4-methyl-1-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 103500429
4-methyl-1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 55230911
1-(4-ethylpiperazine-1-carbonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102781678
1-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 64599644
2-(4-ethylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 3475386
10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 177187641
(3S,4S)-4-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 114085920
(2S,4R)-1-(4-ethylpiperazine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843711
4-methyl-1-(2,2,6,6-tetramethylmorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 102744923
1-(2,6-dimethylmorpholin-4-yl)-2-(4-ethylpiperazin-1-yl)ethane-1,2-dione
CID 108504048
(3S,4S)-1-(2,2-dimethylpyrrolidine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 98539048

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-ethylpiperazine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-ethylpiperazine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (CID 114085861) is (3S,4S)-1-(4-ethylpiperazine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-ethylpiperazine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-ethylpiperazine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is CCN1CCN(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)CC1.
What is the InChIKey of (3S,4S)-1-(4-ethylpiperazine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is QGAQETCJOSFOSJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-3-14-4-6-15(7-5-14)13(19)16-8-10(2)11(9-16)12(17)18/h10-11H,3-9H2,1-2H3,(H,17,18)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(4-ethylpiperazine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-ethylpiperazine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-ethylpiperazine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114085861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).