5-[3-(aminomethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid

C12H22N2O3 — CID 62934768

IUPAC5-[3-(aminomethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCC(CN)C1
InChIInChI=1S/C12H22N2O3/c1-12(2,6-11(16)17)5-10(15)14-4-3-9(7-13)8-14/h9H,3-8,13H2,1-2H3,(H,16,17)
InChIKeyPQODRGIPSYJURR-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.68
Rot. Bonds5

About 5-[3-(aminomethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid

5-[3-(aminomethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 62934768) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 5-[3-(aminomethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-(aminomethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID62934768
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name5-[3-(aminomethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCC(CN)C1
InChIInChI=1S/C12H22N2O3/c1-12(2,6-11(16)17)5-10(15)14-4-3-9(7-13)8-14/h9H,3-8,13H2,1-2H3,(H,16,17)
InChIKeyPQODRGIPSYJURR-UHFFFAOYSA-N
XLogP0.68
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-[(dimethylamino)methyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62935265
5-[(3S)-3-hydroxypiperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 107214953
5-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-5-oxopentanoic acid
CID 62963898
3-(aminomethyl)pyrrolidine-1-carboxylic acid
CID 18470958
1-[3-(aminomethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 71751710
3-(aminomethyl)-N-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide
CID 82508766
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 62935434
5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62935431
5-(4-acetylpiperazin-1-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 60699624
1-(3-aminopyrrolidin-1-yl)-3-methoxy-3-methylbutan-1-one
CID 103021399
1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 119484473
4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentanoic acid
CID 62061706

Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[3-(aminomethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid (CID 62934768) is 5-[3-(aminomethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-(aminomethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[3-(aminomethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CCC(CN)C1.
What is the InChIKey of 5-[3-(aminomethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is PQODRGIPSYJURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-12(2,6-11(16)17)5-10(15)14-4-3-9(7-13)8-14/h9H,3-8,13H2,1-2H3,(H,16,17).
What are the key properties of 5-[3-(aminomethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
5-[3-(aminomethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 62934768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).