3-[(3R)-1-[(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanoyl]piperidin-3-yl]propanoic acid

C18H31NO4 — CID 125149689

IUPAC3-[(3R)-1-[(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanoyl]piperidin-3-yl]propanoic acid
SMILESC[C@@H]1CCC[C@H](O[C@@H](C)C(=O)N2CCC[C@H](CCC(=O)O)C2)C1
InChIInChI=1S/C18H31NO4/c1-13-5-3-7-16(11-13)23-14(2)18(22)19-10-4-6-15(12-19)8-9-17(20)21/h13-16H,3-12H2,1-2H3,(H,20,21)/t13-,14+,15-,16+/m1/s1
InChIKeyRSRHXPUJCYRQFW-QXSJWSMHSA-N
MW325.45 g/mol
LogP3.07
Rot. Bonds6

About 3-[(3R)-1-[(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanoyl]piperidin-3-yl]propanoic acid

3-[(3R)-1-[(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanoyl]piperidin-3-yl]propanoic acid (PubChem CID 125149689) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is 3-[(3R)-1-[(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-1-[(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanoyl]piperidin-3-yl]propanoic acid
PubChem CID125149689
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name3-[(3R)-1-[(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanoyl]piperidin-3-yl]propanoic acid
SMILESC[C@@H]1CCC[C@H](O[C@@H](C)C(=O)N2CCC[C@H](CCC(=O)O)C2)C1
InChIInChI=1S/C18H31NO4/c1-13-5-3-7-16(11-13)23-14(2)18(22)19-10-4-6-15(12-19)8-9-17(20)21/h13-16H,3-12H2,1-2H3,(H,20,21)/t13-,14+,15-,16+/m1/s1
InChIKeyRSRHXPUJCYRQFW-QXSJWSMHSA-N
XLogP3.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3R)-1-[(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanoyl]piperidin-3-yl]propanoic acid with MolForge

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Related Compounds

3-[(3S)-1-[(2R)-2-ethoxypropanoyl]piperidin-3-yl]propanoic acid
CID 124683470
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CID 124684075
3-[1-(3-amino-2-methylpropanoyl)piperidin-3-yl]propanoic acid
CID 62669121
(2R)-1-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-[(1R,3R)-3-methylcyclohexyl]oxypropan-1-one
CID 124721602
1-(3-aminopiperidin-1-yl)-2-(3-methylcyclohexyl)oxybutan-1-one;hydrochloride
CID 119379471
3-[(3R)-1-[(2R)-2-(4-chlorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 129415000
3-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-3-yl]propanoic acid
CID 79201596
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylcyclohexyl)oxybutan-1-one;hydrochloride
CID 119396876
3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 124695893
(2R)-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]propanamide
CID 99104158
3-[1-(3-methoxypyrrolidine-1-carbonyl)piperidin-3-yl]propanoic acid
CID 103536351
3-[1-[(2-methylcyclopropyl)carbamoyl]piperidin-3-yl]propanoic acid
CID 55071819

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R)-1-[(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanoyl]piperidin-3-yl]propanoic acid (CID 125149689) is 3-[(3R)-1-[(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-1-[(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-1-[(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanoyl]piperidin-3-yl]propanoic acid is C[C@@H]1CCC[C@H](O[C@@H](C)C(=O)N2CCC[C@H](CCC(=O)O)C2)C1.
What is the InChIKey of 3-[(3R)-1-[(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanoyl]piperidin-3-yl]propanoic acid?
The InChIKey is RSRHXPUJCYRQFW-QXSJWSMHSA-N. The full InChI is InChI=1S/C18H31NO4/c1-13-5-3-7-16(11-13)23-14(2)18(22)19-10-4-6-15(12-19)8-9-17(20)21/h13-16H,3-12H2,1-2H3,(H,20,21)/t13-,14+,15-,16+/m1/s1.
What are the key properties of 3-[(3R)-1-[(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanoyl]piperidin-3-yl]propanoic acid?
3-[(3R)-1-[(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanoyl]piperidin-3-yl]propanoic acid has a molecular weight of 325.45 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 125149689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).