1-[3-(aminomethyl)-5-methylhexanoyl]-2-propylpyrrolidine-2-carboxylic acid

C16H30N2O3 — CID 106976053

IUPAC1-[3-(aminomethyl)-5-methylhexanoyl]-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)CC(CN)CC(C)C
InChIInChI=1S/C16H30N2O3/c1-4-6-16(15(20)21)7-5-8-18(16)14(19)10-13(11-17)9-12(2)3/h12-13H,4-11,17H2,1-3H3,(H,20,21)
InChIKeySIPXBIQJCMLFBI-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.24
Rot. Bonds8

About 1-[3-(aminomethyl)-5-methylhexanoyl]-2-propylpyrrolidine-2-carboxylic acid

1-[3-(aminomethyl)-5-methylhexanoyl]-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106976053) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-5-methylhexanoyl]-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(aminomethyl)-5-methylhexanoyl]-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106976053
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name1-[3-(aminomethyl)-5-methylhexanoyl]-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)CC(CN)CC(C)C
InChIInChI=1S/C16H30N2O3/c1-4-6-16(15(20)21)7-5-8-18(16)14(19)10-13(11-17)9-12(2)3/h12-13H,4-11,17H2,1-3H3,(H,20,21)
InChIKeySIPXBIQJCMLFBI-UHFFFAOYSA-N
XLogP2.24
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-(aminomethyl)-5-methylhexanoyl]-2-propylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-aminobutanoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106976097
1-[2-(aminomethyl)-4-methylpentanoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106976004
1-[3-(aminomethyl)pentanoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83070345
1-(4-methylpentan-2-ylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978225
1-(2-methylsulfonylacetyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977296
1-[methyl(3-methylbutyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978298
1-(2,2-difluoroacetyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977115
1-[4-(propan-2-ylamino)butanoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106976023
1-(3-propoxypropanoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977335
1-(5-methylhexan-2-ylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978436
2-propylpiperidine-1,2-dicarboxylic acid
CID 90772513
1-[propan-2-yl(propyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978211

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-5-methylhexanoyl]-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(aminomethyl)-5-methylhexanoyl]-2-propylpyrrolidine-2-carboxylic acid (CID 106976053) is 1-[3-(aminomethyl)-5-methylhexanoyl]-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(aminomethyl)-5-methylhexanoyl]-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(aminomethyl)-5-methylhexanoyl]-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1C(=O)CC(CN)CC(C)C.
What is the InChIKey of 1-[3-(aminomethyl)-5-methylhexanoyl]-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is SIPXBIQJCMLFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-4-6-16(15(20)21)7-5-8-18(16)14(19)10-13(11-17)9-12(2)3/h12-13H,4-11,17H2,1-3H3,(H,20,21).
What are the key properties of 1-[3-(aminomethyl)-5-methylhexanoyl]-2-propylpyrrolidine-2-carboxylic acid?
1-[3-(aminomethyl)-5-methylhexanoyl]-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 298.43 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-5-methylhexanoyl]-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106976053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).