(2R)-2-(2-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid

C18H23N3O4 — CID 7146111

IUPAC(2R)-2-(2-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN([C@@H](C(=O)O)c2ccccc2C#N)CC1
InChIInChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)21-10-8-20(9-11-21)15(16(22)23)14-7-5-4-6-13(14)12-19/h4-7,15H,8-11H2,1-3H3,(H,22,23)/t15-/m1/s1
InChIKeyXOOZIOBTTGKRJZ-OAHLLOKOSA-N
MW345.40 g/mol
LogP2.24
Rot. Bonds3

About (2R)-2-(2-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid

(2R)-2-(2-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid (PubChem CID 7146111) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2R)-2-(2-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(2-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
PubChem CID7146111
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(2R)-2-(2-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN([C@@H](C(=O)O)c2ccccc2C#N)CC1
InChIInChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)21-10-8-20(9-11-21)15(16(22)23)14-7-5-4-6-13(14)12-19/h4-7,15H,8-11H2,1-3H3,(H,22,23)/t15-/m1/s1
InChIKeyXOOZIOBTTGKRJZ-OAHLLOKOSA-N
XLogP2.24
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(2-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The IUPAC name of (2R)-2-(2-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid (CID 7146111) is (2R)-2-(2-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-(2-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-(2-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid is CC(C)(C)OC(=O)N1CCN([C@@H](C(=O)O)c2ccccc2C#N)CC1.
What is the InChIKey of (2R)-2-(2-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The InChIKey is XOOZIOBTTGKRJZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)21-10-8-20(9-11-21)15(16(22)23)14-7-5-4-6-13(14)12-19/h4-7,15H,8-11H2,1-3H3,(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-2-(2-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
(2R)-2-(2-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid has a molecular weight of 345.40 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 7146111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).