2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid

C14H26N2O2 — CID 63009103

IUPAC2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid
SMILESCC(CN1CCC(CN2CCCC2)CC1)C(=O)O
InChIInChI=1S/C14H26N2O2/c1-12(14(17)18)10-16-8-4-13(5-9-16)11-15-6-2-3-7-15/h12-13H,2-11H2,1H3,(H,17,18)
InChIKeyHBGVUQCNFQYWQQ-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.51
Rot. Bonds5

About 2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid

2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid (PubChem CID 63009103) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid
PubChem CID63009103
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid
SMILESCC(CN1CCC(CN2CCCC2)CC1)C(=O)O
InChIInChI=1S/C14H26N2O2/c1-12(14(17)18)10-16-8-4-13(5-9-16)11-15-6-2-3-7-15/h12-13H,2-11H2,1H3,(H,17,18)
InChIKeyHBGVUQCNFQYWQQ-UHFFFAOYSA-N
XLogP1.51
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-methyl-3-pyrrolidin-1-ylpropanoic acid
CID 51704154
3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoic acid
CID 43538757
2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid
CID 82323085
3-[4-(acetamidomethyl)piperidin-1-yl]-2-methylpropanoic acid
CID 102736543
2-(propylamino)-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanamide
CID 63009895
3-methyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-2-amine
CID 113416111
2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-amine
CID 55141477
3-amino-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 62668546
3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropanoic acid
CID 114798284
3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid
CID 43538761
2-methyl-3-(3-methylpyrrolidin-1-yl)propanoic acid
CID 61225596
3-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-methylpropanoic acid
CID 106484520

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid (CID 63009103) is 2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid is CC(CN1CCC(CN2CCCC2)CC1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid?
The InChIKey is HBGVUQCNFQYWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-12(14(17)18)10-16-8-4-13(5-9-16)11-15-6-2-3-7-15/h12-13H,2-11H2,1H3,(H,17,18).
What are the key properties of 2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid?
2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid has a molecular weight of 254.37 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 63009103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).