2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid

C17H24N2O4 — CID 155669790

IUPAC2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(CC(=O)O)c2)CC1
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-9-7-18(8-10-19)14-6-4-5-13(11-14)12-15(20)21/h4-6,11H,7-10,12H2,1-3H3,(H,20,21)
InChIKeyFKGBYODNUDXRQX-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.37
Rot. Bonds3

About 2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid

2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid (PubChem CID 155669790) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
PubChem CID155669790
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(CC(=O)O)c2)CC1
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-9-7-18(8-10-19)14-6-4-5-13(11-14)12-15(20)21/h4-6,11H,7-10,12H2,1-3H3,(H,20,21)
InChIKeyFKGBYODNUDXRQX-UHFFFAOYSA-N
XLogP2.37
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate
CID 155669793
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate
CID 20785690
2-[3-(azepan-1-yl)phenyl]acetic acid
CID 79695336
tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylate
CID 67249256
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate
CID 167463630
tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate
CID 163422104
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid
CID 165498809

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid (CID 155669790) is 2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid is CC(C)(C)OC(=O)N1CCN(c2cccc(CC(=O)O)c2)CC1.
What is the InChIKey of 2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid?
The InChIKey is FKGBYODNUDXRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-9-7-18(8-10-19)14-6-4-5-13(11-14)12-15(20)21/h4-6,11H,7-10,12H2,1-3H3,(H,20,21).
What are the key properties of 2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid?
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid has a molecular weight of 320.39 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 155669790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).