3,3-dimethyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid

C13H26N2O2 — CID 115220444

IUPAC3,3-dimethyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid
SMILESCN1CCC(CCNCC(C)(C)CC(=O)O)C1
InChIInChI=1S/C13H26N2O2/c1-13(2,8-12(16)17)10-14-6-4-11-5-7-15(3)9-11/h11,14H,4-10H2,1-3H3,(H,16,17)
InChIKeyMSOSZSRXYNLCCL-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.42
Rot. Bonds7

About 3,3-dimethyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid

3,3-dimethyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid (PubChem CID 115220444) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid
PubChem CID115220444
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name3,3-dimethyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid
SMILESCN1CCC(CCNCC(C)(C)CC(=O)O)C1
InChIInChI=1S/C13H26N2O2/c1-13(2,8-12(16)17)10-14-6-4-11-5-7-15(3)9-11/h11,14H,4-10H2,1-3H3,(H,16,17)
InChIKeyMSOSZSRXYNLCCL-UHFFFAOYSA-N
XLogP1.42
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-4-[2-(1-methylpiperidin-3-yl)ethylamino]butanoic acid
CID 115220443
2,2-dimethyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]butane-1,4-diamine
CID 115204592
3,3-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid
CID 62934562
2,2-dimethyl-N'-[2-(1-methylpiperidin-3-yl)ethyl]propane-1,3-diamine
CID 115200230
1-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243109
2-methyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid
CID 115220913
2-(1-methylpyrrolidin-3-yl)acetic acid
CID 19362950
3,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]butanoic acid
CID 115220242
4-[2-(1-methylpyrrolidin-3-yl)ethylamino]-4-oxobutanoic acid
CID 115163740
2,3-dimethyl-1-[2-(1-methylpiperidin-4-yl)ethylamino]butan-2-ol
CID 114515594
N-ethyl-N'-[2-(1-methylpyrrolidin-3-yl)ethyl]ethane-1,2-diamine
CID 115206064
N-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]acetamide
CID 114515397

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid (CID 115220444) is 3,3-dimethyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid is CN1CCC(CCNCC(C)(C)CC(=O)O)C1.
What is the InChIKey of 3,3-dimethyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid?
The InChIKey is MSOSZSRXYNLCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-13(2,8-12(16)17)10-14-6-4-11-5-7-15(3)9-11/h11,14H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 3,3-dimethyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid?
3,3-dimethyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid has a molecular weight of 242.36 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid is sourced from PubChem (CID 115220444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).