3-[(3R,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

C21H30FN3O3 — CID 72930853

IUPAC3-[(3R,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCc1ccc(F)cc1C(=O)N1CC[C@H](N2CCN(C)CC2)[C@H](CCC(=O)O)C1
InChIInChI=1S/C21H30FN3O3/c1-15-3-5-17(22)13-18(15)21(28)25-8-7-19(16(14-25)4-6-20(26)27)24-11-9-23(2)10-12-24/h3,5,13,16,19H,4,6-12,14H2,1-2H3,(H,26,27)/t16-,19+/m1/s1
InChIKeySAAUIVCXDYZWTF-APWZRJJASA-N
MW391.49 g/mol
LogP2.08
Rot. Bonds5

About 3-[(3R,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

3-[(3R,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (PubChem CID 72930853) has the molecular formula C21H30FN3O3 and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-[(3R,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
PubChem CID72930853
Molecular FormulaC21H30FN3O3
Molecular Weight391.49 g/mol
Exact Mass391.23
IUPAC Name3-[(3R,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCc1ccc(F)cc1C(=O)N1CC[C@H](N2CCN(C)CC2)[C@H](CCC(=O)O)C1
InChIInChI=1S/C21H30FN3O3/c1-15-3-5-17(22)13-18(15)21(28)25-8-7-19(16(14-25)4-6-20(26)27)24-11-9-23(2)10-12-24/h3,5,13,16,19H,4,6-12,14H2,1-2H3,(H,26,27)/t16-,19+/m1/s1
InChIKeySAAUIVCXDYZWTF-APWZRJJASA-N
XLogP2.08
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3R,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid with MolForge

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Related Compounds

3-[(3S,4R)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133129195
3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72940849
3-[(3R,4S)-1-(3-hydroxy-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72886247
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]propanoic acid
CID 133125646
(2,5-difluorophenyl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 133129204
(2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72917357
3-[(3R,4S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72848708
3-[(3S,4R)-1-[(4-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133109614
3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72860858
3-[(3R,4S)-1-(benzylcarbamoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72887730
2-(4-fluoro-2-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 72922369
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 114960337

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (CID 72930853) is 3-[(3R,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is Cc1ccc(F)cc1C(=O)N1CC[C@H](N2CCN(C)CC2)[C@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3R,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The InChIKey is SAAUIVCXDYZWTF-APWZRJJASA-N. The full InChI is InChI=1S/C21H30FN3O3/c1-15-3-5-17(22)13-18(15)21(28)25-8-7-19(16(14-25)4-6-20(26)27)24-11-9-23(2)10-12-24/h3,5,13,16,19H,4,6-12,14H2,1-2H3,(H,26,27)/t16-,19+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid has a molecular weight of 391.49 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72930853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).