4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentanoic acid

C12H23N3O3 — CID 62061706

IUPAC4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)N1CCC(CN)C1
InChIInChI=1S/C12H23N3O3/c1-12(2,5-3-10(16)17)14-11(18)15-6-4-9(7-13)8-15/h9H,3-8,13H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyXWHJJMUPSQDJDH-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.62
Rot. Bonds5

About 4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentanoic acid

4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 62061706) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentanoic acid
PubChem CID62061706
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)N1CCC(CN)C1
InChIInChI=1S/C12H23N3O3/c1-12(2,5-3-10(16)17)14-11(18)15-6-4-9(7-13)8-15/h9H,3-8,13H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyXWHJJMUPSQDJDH-UHFFFAOYSA-N
XLogP0.62
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-4-[(4-propylpiperidine-1-carbonyl)amino]pentanoic acid
CID 62206502
4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-methylpentanoic acid
CID 63549164
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-methylpentanoic acid
CID 62047614
4-methyl-4-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 62050387
3-(aminomethyl)-N-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide
CID 82508766
4-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
CID 62967281
4-methyl-4-(morpholine-4-carbonylamino)pentanoic acid
CID 62050012
3-[(3-aminopiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 64701839
5-[3-(aminomethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62934768
(2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 62062405
3-(aminomethyl)pyrrolidine-1-carboxylic acid
CID 18470958
1-[3-(aminomethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 71751710

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentanoic acid (CID 62061706) is 4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)N1CCC(CN)C1.
What is the InChIKey of 4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is XWHJJMUPSQDJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-12(2,5-3-10(16)17)14-11(18)15-6-4-9(7-13)8-15/h9H,3-8,13H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentanoic acid?
4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 257.33 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 62061706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).