3-[(3S)-1-[(2S)-2-cyclohexyloxybutanoyl]piperidin-3-yl]propanoic acid

C18H31NO4 — CID 124684075

IUPAC3-[(3S)-1-[(2S)-2-cyclohexyloxybutanoyl]piperidin-3-yl]propanoic acid
SMILESCC[C@H](OC1CCCCC1)C(=O)N1CCC[C@@H](CCC(=O)O)C1
InChIInChI=1S/C18H31NO4/c1-2-16(23-15-8-4-3-5-9-15)18(22)19-12-6-7-14(13-19)10-11-17(20)21/h14-16H,2-13H2,1H3,(H,20,21)/t14-,16-/m0/s1
InChIKeyRQDGBMIWVQBPFC-HOCLYGCPSA-N
MW325.45 g/mol
LogP3.22
Rot. Bonds7

About 3-[(3S)-1-[(2S)-2-cyclohexyloxybutanoyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[(2S)-2-cyclohexyloxybutanoyl]piperidin-3-yl]propanoic acid (PubChem CID 124684075) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is 3-[(3S)-1-[(2S)-2-cyclohexyloxybutanoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[(2S)-2-cyclohexyloxybutanoyl]piperidin-3-yl]propanoic acid
PubChem CID124684075
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name3-[(3S)-1-[(2S)-2-cyclohexyloxybutanoyl]piperidin-3-yl]propanoic acid
SMILESCC[C@H](OC1CCCCC1)C(=O)N1CCC[C@@H](CCC(=O)O)C1
InChIInChI=1S/C18H31NO4/c1-2-16(23-15-8-4-3-5-9-15)18(22)19-12-6-7-14(13-19)10-11-17(20)21/h14-16H,2-13H2,1H3,(H,20,21)/t14-,16-/m0/s1
InChIKeyRQDGBMIWVQBPFC-HOCLYGCPSA-N
XLogP3.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(2S)-2-cyclohexyloxybutanoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[(2S)-2-cyclohexyloxybutanoyl]piperidin-3-yl]propanoic acid (CID 124684075) is 3-[(3S)-1-[(2S)-2-cyclohexyloxybutanoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[(2S)-2-cyclohexyloxybutanoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[(2S)-2-cyclohexyloxybutanoyl]piperidin-3-yl]propanoic acid is CC[C@H](OC1CCCCC1)C(=O)N1CCC[C@@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3S)-1-[(2S)-2-cyclohexyloxybutanoyl]piperidin-3-yl]propanoic acid?
The InChIKey is RQDGBMIWVQBPFC-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H31NO4/c1-2-16(23-15-8-4-3-5-9-15)18(22)19-12-6-7-14(13-19)10-11-17(20)21/h14-16H,2-13H2,1H3,(H,20,21)/t14-,16-/m0/s1.
What are the key properties of 3-[(3S)-1-[(2S)-2-cyclohexyloxybutanoyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[(2S)-2-cyclohexyloxybutanoyl]piperidin-3-yl]propanoic acid has a molecular weight of 325.45 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[(2S)-2-cyclohexyloxybutanoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124684075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).