2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid

C18H26N2O4 — CID 45072538

IUPAC2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1C(=O)O
InChIInChI=1S/C18H26N2O4/c1-13-11-20(17(23)24-18(2,3)4)10-9-19(13)12-14-7-5-6-8-15(14)16(21)22/h5-8,13H,9-12H2,1-4H3,(H,21,22)
InChIKeyAGLZYLBHTWHXIZ-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.83
Rot. Bonds3

About 2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid

2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid (PubChem CID 45072538) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
PubChem CID45072538
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1C(=O)O
InChIInChI=1S/C18H26N2O4/c1-13-11-20(17(23)24-18(2,3)4)10-9-19(13)12-14-7-5-6-8-15(14)16(21)22/h5-8,13H,9-12H2,1-4H3,(H,21,22)
InChIKeyAGLZYLBHTWHXIZ-UHFFFAOYSA-N
XLogP2.83
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

2-[[(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073111
2-[[2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 75088575
tert-butyl 4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 169449809
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
tert-butyl 4-[(6-chloro-2-methyl-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 168678049
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
tert-butyl (3S)-4-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 168510183
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl (3R)-4-[(2-bromo-6-methoxyphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 171934484
tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 170919256

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid (CID 45072538) is 2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid is CC1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
The InChIKey is AGLZYLBHTWHXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13-11-20(17(23)24-18(2,3)4)10-9-19(13)12-14-7-5-6-8-15(14)16(21)22/h5-8,13H,9-12H2,1-4H3,(H,21,22).
What are the key properties of 2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid has a molecular weight of 334.42 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 45072538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).