3-[(3R,4S)-4-(dimethylamino)-1-[2-(4-fluoro-2-methylphenyl)acetyl]piperidin-3-yl]propanoic acid

C19H27FN2O3 — CID 72858534

IUPAC3-[(3R,4S)-4-(dimethylamino)-1-[2-(4-fluoro-2-methylphenyl)acetyl]piperidin-3-yl]propanoic acid
SMILESCc1cc(F)ccc1CC(=O)N1CC[C@H](N(C)C)[C@H](CCC(=O)O)C1
InChIInChI=1S/C19H27FN2O3/c1-13-10-16(20)6-4-14(13)11-18(23)22-9-8-17(21(2)3)15(12-22)5-7-19(24)25/h4,6,10,15,17H,5,7-9,11-12H2,1-3H3,(H,24,25)/t15-,17+/m1/s1
InChIKeyJWIBJCUQQIDFII-WBVHZDCISA-N
MW350.43 g/mol
LogP2.32
Rot. Bonds6

About 3-[(3R,4S)-4-(dimethylamino)-1-[2-(4-fluoro-2-methylphenyl)acetyl]piperidin-3-yl]propanoic acid

3-[(3R,4S)-4-(dimethylamino)-1-[2-(4-fluoro-2-methylphenyl)acetyl]piperidin-3-yl]propanoic acid (PubChem CID 72858534) has the molecular formula C19H27FN2O3 and a molecular weight of 350.43 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(dimethylamino)-1-[2-(4-fluoro-2-methylphenyl)acetyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-4-(dimethylamino)-1-[2-(4-fluoro-2-methylphenyl)acetyl]piperidin-3-yl]propanoic acid
PubChem CID72858534
Molecular FormulaC19H27FN2O3
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Name3-[(3R,4S)-4-(dimethylamino)-1-[2-(4-fluoro-2-methylphenyl)acetyl]piperidin-3-yl]propanoic acid
SMILESCc1cc(F)ccc1CC(=O)N1CC[C@H](N(C)C)[C@H](CCC(=O)O)C1
InChIInChI=1S/C19H27FN2O3/c1-13-10-16(20)6-4-14(13)11-18(23)22-9-8-17(21(2)3)15(12-22)5-7-19(24)25/h4,6,10,15,17H,5,7-9,11-12H2,1-3H3,(H,24,25)/t15-,17+/m1/s1
InChIKeyJWIBJCUQQIDFII-WBVHZDCISA-N
XLogP2.32
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-[2-(4-fluoro-2-methylphenyl)acetyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-[2-(4-fluoro-2-methylphenyl)acetyl]piperidin-3-yl]propanoic acid (CID 72858534) is 3-[(3R,4S)-4-(dimethylamino)-1-[2-(4-fluoro-2-methylphenyl)acetyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-4-(dimethylamino)-1-[2-(4-fluoro-2-methylphenyl)acetyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-4-(dimethylamino)-1-[2-(4-fluoro-2-methylphenyl)acetyl]piperidin-3-yl]propanoic acid is Cc1cc(F)ccc1CC(=O)N1CC[C@H](N(C)C)[C@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3R,4S)-4-(dimethylamino)-1-[2-(4-fluoro-2-methylphenyl)acetyl]piperidin-3-yl]propanoic acid?
The InChIKey is JWIBJCUQQIDFII-WBVHZDCISA-N. The full InChI is InChI=1S/C19H27FN2O3/c1-13-10-16(20)6-4-14(13)11-18(23)22-9-8-17(21(2)3)15(12-22)5-7-19(24)25/h4,6,10,15,17H,5,7-9,11-12H2,1-3H3,(H,24,25)/t15-,17+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-(dimethylamino)-1-[2-(4-fluoro-2-methylphenyl)acetyl]piperidin-3-yl]propanoic acid?
3-[(3R,4S)-4-(dimethylamino)-1-[2-(4-fluoro-2-methylphenyl)acetyl]piperidin-3-yl]propanoic acid has a molecular weight of 350.43 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-(dimethylamino)-1-[2-(4-fluoro-2-methylphenyl)acetyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72858534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).