1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethylpyrrolidine-2-carboxylic acid

C13H23N3O3 — CID 83070767

IUPAC1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)N1CCC(CN)C1
InChIInChI=1S/C13H23N3O3/c1-2-13(11(17)18)5-3-6-16(13)12(19)15-7-4-10(8-14)9-15/h10H,2-9,14H2,1H3,(H,17,18)
InChIKeyXJIVGPVNPCBDSI-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.72
Rot. Bonds3

About 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethylpyrrolidine-2-carboxylic acid

1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83070767) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83070767
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)N1CCC(CN)C1
InChIInChI=1S/C13H23N3O3/c1-2-13(11(17)18)5-3-6-16(13)12(19)15-7-4-10(8-14)9-15/h10H,2-9,14H2,1H3,(H,17,18)
InChIKeyXJIVGPVNPCBDSI-UHFFFAOYSA-N
XLogP0.72
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-ethylpiperidine-4-carboxylic acid
CID 63127514
1-(4-aminopiperidine-1-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978284
2-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 83070679
1-(2-aminoacetyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83070500
1-[1-(aminomethyl)cyclopropanecarbonyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83071100
(2R)-2-ethylpyrrolidine-1,2-dicarboxylic acid
CID 91369752
1-(1-acetylpiperidine-4-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83059785
1-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978545
1-[(2S)-2-amino-3-cyclopropylpropanoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 112735416
2-ethyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 83071222
1-(3-aminopropanoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83071327
1-(1,3-dihydroisoindole-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83063858

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethylpyrrolidine-2-carboxylic acid (CID 83070767) is 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)N1CCC(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is XJIVGPVNPCBDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-2-13(11(17)18)5-3-6-16(13)12(19)15-7-4-10(8-14)9-15/h10H,2-9,14H2,1H3,(H,17,18).
What are the key properties of 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethylpyrrolidine-2-carboxylic acid?
1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83070767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).