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

C24H37N3O3 — CID 25313064

IUPAC2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C24H37N3O3/c1-24(2,3)23(30)27-12-10-19(17-22(28)29)20(18-27)9-11-25-13-15-26(16-14-25)21-7-5-4-6-8-21/h4-8,19-20H,9-18H2,1-3H3,(H,28,29)/t19-,20-/m0/s1
InChIKeyFIRWIIWANBXAJM-PMACEKPBSA-N
MW415.58 g/mol
LogP3.18
Rot. Bonds6

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

2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid (PubChem CID 25313064) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
PubChem CID25313064
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Name2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C24H37N3O3/c1-24(2,3)23(30)27-12-10-19(17-22(28)29)20(18-27)9-11-25-13-15-26(16-14-25)21-7-5-4-6-8-21/h4-8,19-20H,9-18H2,1-3H3,(H,28,29)/t19-,20-/m0/s1
InChIKeyFIRWIIWANBXAJM-PMACEKPBSA-N
XLogP3.18
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.18
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-(2,2-dimethylpropanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid (CID 25313064) is 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid is CC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3ccccc3)CC2)C1.
What is the InChIKey of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is FIRWIIWANBXAJM-PMACEKPBSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-24(2,3)23(30)27-12-10-19(17-22(28)29)20(18-27)9-11-25-13-15-26(16-14-25)21-7-5-4-6-8-21/h4-8,19-20H,9-18H2,1-3H3,(H,28,29)/t19-,20-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 415.58 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25313064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).