2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid

C21H24N2O4 — CID 68949809

IUPAC2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CN2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2O4/c24-20(25)14-17-6-8-18(9-7-17)15-22-10-12-23(13-11-22)21(26)27-16-19-4-2-1-3-5-19/h1-9H,10-16H2,(H,24,25)
InChIKeyGKPHGFBSAUGQTK-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.77
Rot. Bonds6

About 2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid

2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid (PubChem CID 68949809) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
PubChem CID68949809
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CN2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2O4/c24-20(25)14-17-6-8-18(9-7-17)15-22-10-12-23(13-11-22)21(26)27-16-19-4-2-1-3-5-19/h1-9H,10-16H2,(H,24,25)
InChIKeyGKPHGFBSAUGQTK-UHFFFAOYSA-N
XLogP2.77
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 68843097
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 110709124
benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate
CID 66853352
benzyl 4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 126651869
2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride
CID 170907019
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 69162546
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
benzyl 4-(3-oxopropyl)piperazine-1-carboxylate
CID 87851629

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid (CID 68949809) is 2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CN2CCN(C(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid?
The InChIKey is GKPHGFBSAUGQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c24-20(25)14-17-6-8-18(9-7-17)15-22-10-12-23(13-11-22)21(26)27-16-19-4-2-1-3-5-19/h1-9H,10-16H2,(H,24,25).
What are the key properties of 2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid?
2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid has a molecular weight of 368.43 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 68949809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).