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

C23H33N3O5 — CID 28959865

IUPAC2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
SMILESCC(=O)N1CCN(CC[C@H]2CN(C(=O)COc3ccccc3)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C23H33N3O5/c1-18(27)25-13-11-24(12-14-25)9-7-20-16-26(10-8-19(20)15-23(29)30)22(28)17-31-21-5-3-2-4-6-21/h2-6,19-20H,7-17H2,1H3,(H,29,30)/t19-,20-/m0/s1
InChIKeyGAPWGLJPVCZXPM-PMACEKPBSA-N
MW431.53 g/mol
LogP1.56
Rot. Bonds8

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

2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid (PubChem CID 28959865) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
PubChem CID28959865
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Name2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
SMILESCC(=O)N1CCN(CC[C@H]2CN(C(=O)COc3ccccc3)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C23H33N3O5/c1-18(27)25-13-11-24(12-14-25)9-7-20-16-26(10-8-19(20)15-23(29)30)22(28)17-31-21-5-3-2-4-6-21/h2-6,19-20H,7-17H2,1H3,(H,29,30)/t19-,20-/m0/s1
InChIKeyGAPWGLJPVCZXPM-PMACEKPBSA-N
XLogP1.56
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 74576902
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 28959913
2-[3-[2-(N-methylanilino)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 74577054
2-[1-acetyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 74576998
2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(cyclohexylcarbamoyl)piperidin-4-yl]acetic acid
CID 28959904
2-[(3R,4S)-1-(2-methoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
CID 28959701
2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid
CID 162966155
2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313352
2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 25313142
1-[4-(3-methylbutyl)piperazin-1-yl]-2-phenoxyethanone
CID 47043100
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 25313090
1-(3-methoxypyrrolidin-1-yl)-2-phenoxyethanone
CID 108730501

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid (CID 28959865) is 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid is CC(=O)N1CCN(CC[C@H]2CN(C(=O)COc3ccccc3)CC[C@H]2CC(=O)O)CC1.
What is the InChIKey of 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid?
The InChIKey is GAPWGLJPVCZXPM-PMACEKPBSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-18(27)25-13-11-24(12-14-25)9-7-20-16-26(10-8-19(20)15-23(29)30)22(28)17-31-21-5-3-2-4-6-21/h2-6,19-20H,7-17H2,1H3,(H,29,30)/t19-,20-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid has a molecular weight of 431.53 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).