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

C21H31N3O4 — CID 72886247

IUPAC3-[(3R,4S)-1-(3-hydroxy-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCc1c(O)cccc1C(=O)N1CC[C@H](N2CCN(C)CC2)[C@H](CCC(=O)O)C1
InChIInChI=1S/C21H31N3O4/c1-15-17(4-3-5-19(15)25)21(28)24-9-8-18(16(14-24)6-7-20(26)27)23-12-10-22(2)11-13-23/h3-5,16,18,25H,6-14H2,1-2H3,(H,26,27)/t16-,18+/m1/s1
InChIKeyLYNNDSZKSDXZEU-AEFFLSMTSA-N
MW389.50 g/mol
LogP1.64
Rot. Bonds5

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

3-[(3R,4S)-1-(3-hydroxy-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (PubChem CID 72886247) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[(3R,4S)-1-(3-hydroxy-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-(3-hydroxy-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
PubChem CID72886247
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name3-[(3R,4S)-1-(3-hydroxy-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCc1c(O)cccc1C(=O)N1CC[C@H](N2CCN(C)CC2)[C@H](CCC(=O)O)C1
InChIInChI=1S/C21H31N3O4/c1-15-17(4-3-5-19(15)25)21(28)24-9-8-18(16(14-24)6-7-20(26)27)23-12-10-22(2)11-13-23/h3-5,16,18,25H,6-14H2,1-2H3,(H,26,27)/t16-,18+/m1/s1
InChIKeyLYNNDSZKSDXZEU-AEFFLSMTSA-N
XLogP1.64
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72940849
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]propanoic acid
CID 133125646
3-[(3R,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72930853
3-[(3S,4R)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133129195
3-[(3R,4S)-1-(benzylcarbamoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72887730
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-(4-chloro-1-methylpyrrole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72848708
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]propanoic acid
CID 133128240
[2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72932736
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 133126884
(4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72871956

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-(3-hydroxy-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-(3-hydroxy-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (CID 72886247) is 3-[(3R,4S)-1-(3-hydroxy-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-(3-hydroxy-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-(3-hydroxy-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is Cc1c(O)cccc1C(=O)N1CC[C@H](N2CCN(C)CC2)[C@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3R,4S)-1-(3-hydroxy-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The InChIKey is LYNNDSZKSDXZEU-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-15-17(4-3-5-19(15)25)21(28)24-9-8-18(16(14-24)6-7-20(26)27)23-12-10-22(2)11-13-23/h3-5,16,18,25H,6-14H2,1-2H3,(H,26,27)/t16-,18+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-(3-hydroxy-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-(3-hydroxy-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid has a molecular weight of 389.50 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-(3-hydroxy-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72886247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).