2-[1-[[(2S)-4-butoxy-1-propanoylpyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid

C19H34N2O4 — CID 71207304

IUPAC2-[1-[[(2S)-4-butoxy-1-propanoylpyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid
SMILESCCCCOC1C[C@@H](CN2CCC(CC(=O)O)CC2)N(C(=O)CC)C1
InChIInChI=1S/C19H34N2O4/c1-3-5-10-25-17-12-16(21(14-17)18(22)4-2)13-20-8-6-15(7-9-20)11-19(23)24/h15-17H,3-14H2,1-2H3,(H,23,24)/t16-,17?/m0/s1
InChIKeyFFRLUECYJFVGFW-BHWOMJMDSA-N
MW354.49 g/mol
LogP2.37
Rot. Bonds9

About 2-[1-[[(2S)-4-butoxy-1-propanoylpyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid

2-[1-[[(2S)-4-butoxy-1-propanoylpyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid (PubChem CID 71207304) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-[1-[[(2S)-4-butoxy-1-propanoylpyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(2S)-4-butoxy-1-propanoylpyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid
PubChem CID71207304
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Name2-[1-[[(2S)-4-butoxy-1-propanoylpyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid
SMILESCCCCOC1C[C@@H](CN2CCC(CC(=O)O)CC2)N(C(=O)CC)C1
InChIInChI=1S/C19H34N2O4/c1-3-5-10-25-17-12-16(21(14-17)18(22)4-2)13-20-8-6-15(7-9-20)11-19(23)24/h15-17H,3-14H2,1-2H3,(H,23,24)/t16-,17?/m0/s1
InChIKeyFFRLUECYJFVGFW-BHWOMJMDSA-N
XLogP2.37
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(2S)-4-butoxy-1-propanoylpyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[(2S)-4-butoxy-1-propanoylpyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid (CID 71207304) is 2-[1-[[(2S)-4-butoxy-1-propanoylpyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[(2S)-4-butoxy-1-propanoylpyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[(2S)-4-butoxy-1-propanoylpyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid is CCCCOC1C[C@@H](CN2CCC(CC(=O)O)CC2)N(C(=O)CC)C1.
What is the InChIKey of 2-[1-[[(2S)-4-butoxy-1-propanoylpyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is FFRLUECYJFVGFW-BHWOMJMDSA-N. The full InChI is InChI=1S/C19H34N2O4/c1-3-5-10-25-17-12-16(21(14-17)18(22)4-2)13-20-8-6-15(7-9-20)11-19(23)24/h15-17H,3-14H2,1-2H3,(H,23,24)/t16-,17?/m0/s1.
What are the key properties of 2-[1-[[(2S)-4-butoxy-1-propanoylpyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[(2S)-4-butoxy-1-propanoylpyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 354.49 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(2S)-4-butoxy-1-propanoylpyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 71207304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).