3-[(3S)-1-[(2S)-3-(4-methoxyphenyl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid

C19H27NO4 — CID 124686743

IUPAC3-[(3S)-1-[(2S)-3-(4-methoxyphenyl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid
SMILESCOc1ccc(C[C@H](C)C(=O)N2CCC[C@@H](CCC(=O)O)C2)cc1
InChIInChI=1S/C19H27NO4/c1-14(12-15-5-8-17(24-2)9-6-15)19(23)20-11-3-4-16(13-20)7-10-18(21)22/h5-6,8-9,14,16H,3-4,7,10-13H2,1-2H3,(H,21,22)/t14-,16-/m0/s1
InChIKeyDQUXRSJXNGNHCA-HOCLYGCPSA-N
MW333.43 g/mol
LogP2.98
Rot. Bonds7

About 3-[(3S)-1-[(2S)-3-(4-methoxyphenyl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[(2S)-3-(4-methoxyphenyl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid (PubChem CID 124686743) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-[(3S)-1-[(2S)-3-(4-methoxyphenyl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[(2S)-3-(4-methoxyphenyl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid
PubChem CID124686743
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name3-[(3S)-1-[(2S)-3-(4-methoxyphenyl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid
SMILESCOc1ccc(C[C@H](C)C(=O)N2CCC[C@@H](CCC(=O)O)C2)cc1
InChIInChI=1S/C19H27NO4/c1-14(12-15-5-8-17(24-2)9-6-15)19(23)20-11-3-4-16(13-20)7-10-18(21)22/h5-6,8-9,14,16H,3-4,7,10-13H2,1-2H3,(H,21,22)/t14-,16-/m0/s1
InChIKeyDQUXRSJXNGNHCA-HOCLYGCPSA-N
XLogP2.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.98
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)-3-(4-methoxyphenyl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[(2S)-3-(4-methoxyphenyl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid (CID 124686743) is 3-[(3S)-1-[(2S)-3-(4-methoxyphenyl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[(2S)-3-(4-methoxyphenyl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[(2S)-3-(4-methoxyphenyl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid is COc1ccc(C[C@H](C)C(=O)N2CCC[C@@H](CCC(=O)O)C2)cc1.
What is the InChIKey of 3-[(3S)-1-[(2S)-3-(4-methoxyphenyl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid?
The InChIKey is DQUXRSJXNGNHCA-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H27NO4/c1-14(12-15-5-8-17(24-2)9-6-15)19(23)20-11-3-4-16(13-20)7-10-18(21)22/h5-6,8-9,14,16H,3-4,7,10-13H2,1-2H3,(H,21,22)/t14-,16-/m0/s1.
What are the key properties of 3-[(3S)-1-[(2S)-3-(4-methoxyphenyl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[(2S)-3-(4-methoxyphenyl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid has a molecular weight of 333.43 g/mol, XLogP of 2.98, 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)-3-(4-methoxyphenyl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124686743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).