3-[(3R,4S)-1-[2-(2-methoxyphenyl)acetyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

C21H30N2O5 — CID 72842462

IUPAC3-[(3R,4S)-1-[2-(2-methoxyphenyl)acetyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESCOc1ccccc1CC(=O)N1CC[C@H](N2CCOCC2)[C@H](CCC(=O)O)C1
InChIInChI=1S/C21H30N2O5/c1-27-19-5-3-2-4-16(19)14-20(24)23-9-8-18(22-10-12-28-13-11-22)17(15-23)6-7-21(25)26/h2-5,17-18H,6-15H2,1H3,(H,25,26)/t17-,18+/m1/s1
InChIKeyWORAOTNKMVRIDV-MSOLQXFVSA-N
MW390.48 g/mol
LogP1.65
Rot. Bonds7

About 3-[(3R,4S)-1-[2-(2-methoxyphenyl)acetyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

3-[(3R,4S)-1-[2-(2-methoxyphenyl)acetyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (PubChem CID 72842462) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[2-(2-methoxyphenyl)acetyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-[2-(2-methoxyphenyl)acetyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
PubChem CID72842462
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name3-[(3R,4S)-1-[2-(2-methoxyphenyl)acetyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESCOc1ccccc1CC(=O)N1CC[C@H](N2CCOCC2)[C@H](CCC(=O)O)C1
InChIInChI=1S/C21H30N2O5/c1-27-19-5-3-2-4-16(19)14-20(24)23-9-8-18(22-10-12-28-13-11-22)17(15-23)6-7-21(25)26/h2-5,17-18H,6-15H2,1H3,(H,25,26)/t17-,18+/m1/s1
InChIKeyWORAOTNKMVRIDV-MSOLQXFVSA-N
XLogP1.65
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124685255
3-[(3S,4R)-4-morpholin-4-yl-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanoic acid
CID 118759116
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 72849634
1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 80661576
3-[(3R,4S)-1-(benzylcarbamoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72887730
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]propanoic acid
CID 133128240
2-(2-methoxyphenyl)-1-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
CID 95616146
2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
CID 95616147
N-cyclopropyl-2-(2-methoxyphenyl)-N-[(3S)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]acetamide
CID 97237972
3-[(3R,4S)-1-[(1-methylindol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
CID 72913178
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 63765744

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[2-(2-methoxyphenyl)acetyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-[2-(2-methoxyphenyl)acetyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (CID 72842462) is 3-[(3R,4S)-1-[2-(2-methoxyphenyl)acetyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-[2-(2-methoxyphenyl)acetyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-[2-(2-methoxyphenyl)acetyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is COc1ccccc1CC(=O)N1CC[C@H](N2CCOCC2)[C@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3R,4S)-1-[2-(2-methoxyphenyl)acetyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The InChIKey is WORAOTNKMVRIDV-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-27-19-5-3-2-4-16(19)14-20(24)23-9-8-18(22-10-12-28-13-11-22)17(15-23)6-7-21(25)26/h2-5,17-18H,6-15H2,1H3,(H,25,26)/t17-,18+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-[2-(2-methoxyphenyl)acetyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-[2-(2-methoxyphenyl)acetyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid has a molecular weight of 390.48 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-[2-(2-methoxyphenyl)acetyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is sourced from PubChem (CID 72842462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).