2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid

C25H39N3O3 — CID 25313068

IUPAC2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C25H39N3O3/c1-25(2,3)18-23(29)28-12-10-20(17-24(30)31)21(19-28)9-11-26-13-15-27(16-14-26)22-7-5-4-6-8-22/h4-8,20-21H,9-19H2,1-3H3,(H,30,31)/t20-,21-/m0/s1
InChIKeyMLZCFMQXWAYBKM-SFTDATJTSA-N
MW429.61 g/mol
LogP3.57
Rot. Bonds7

About 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid (PubChem CID 25313068) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
PubChem CID25313068
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Name2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C25H39N3O3/c1-25(2,3)18-23(29)28-12-10-20(17-24(30)31)21(19-28)9-11-26-13-15-27(16-14-26)22-7-5-4-6-8-22/h4-8,20-21H,9-19H2,1-3H3,(H,30,31)/t20-,21-/m0/s1
InChIKeyMLZCFMQXWAYBKM-SFTDATJTSA-N
XLogP3.57
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid (CID 25313068) is 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid is CC(C)(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3ccccc3)CC2)C1.
What is the InChIKey of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is MLZCFMQXWAYBKM-SFTDATJTSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-25(2,3)18-23(29)28-12-10-20(17-24(30)31)21(19-28)9-11-26-13-15-27(16-14-26)22-7-5-4-6-8-22/h4-8,20-21H,9-19H2,1-3H3,(H,30,31)/t20-,21-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 429.61 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25313068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).