2-[(3R)-3-propan-2-ylpiperazin-1-yl]benzoic acid

C14H20N2O2 — CID 45073219

IUPAC2-[(3R)-3-propan-2-ylpiperazin-1-yl]benzoic acid
SMILESCC(C)[C@@H]1CN(c2ccccc2C(=O)O)CCN1
InChIInChI=1S/C14H20N2O2/c1-10(2)12-9-16(8-7-15-12)13-6-4-3-5-11(13)14(17)18/h3-6,10,12,15H,7-9H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyXMVHOEBOFYCSOO-LBPRGKRZSA-N
MW248.33 g/mol
LogP1.82
Rot. Bonds3

About 2-[(3R)-3-propan-2-ylpiperazin-1-yl]benzoic acid

2-[(3R)-3-propan-2-ylpiperazin-1-yl]benzoic acid (PubChem CID 45073219) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[(3R)-3-propan-2-ylpiperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3R)-3-propan-2-ylpiperazin-1-yl]benzoic acid
PubChem CID45073219
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-[(3R)-3-propan-2-ylpiperazin-1-yl]benzoic acid
SMILESCC(C)[C@@H]1CN(c2ccccc2C(=O)O)CCN1
InChIInChI=1S/C14H20N2O2/c1-10(2)12-9-16(8-7-15-12)13-6-4-3-5-11(13)14(17)18/h3-6,10,12,15H,7-9H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyXMVHOEBOFYCSOO-LBPRGKRZSA-N
XLogP1.82
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-propan-2-ylpiperazin-1-yl]benzoic acid?
The IUPAC name of 2-[(3R)-3-propan-2-ylpiperazin-1-yl]benzoic acid (CID 45073219) is 2-[(3R)-3-propan-2-ylpiperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-[(3R)-3-propan-2-ylpiperazin-1-yl]benzoic acid?
The canonical SMILES for 2-[(3R)-3-propan-2-ylpiperazin-1-yl]benzoic acid is CC(C)[C@@H]1CN(c2ccccc2C(=O)O)CCN1.
What is the InChIKey of 2-[(3R)-3-propan-2-ylpiperazin-1-yl]benzoic acid?
The InChIKey is XMVHOEBOFYCSOO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10(2)12-9-16(8-7-15-12)13-6-4-3-5-11(13)14(17)18/h3-6,10,12,15H,7-9H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of 2-[(3R)-3-propan-2-ylpiperazin-1-yl]benzoic acid?
2-[(3R)-3-propan-2-ylpiperazin-1-yl]benzoic acid has a molecular weight of 248.33 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-propan-2-ylpiperazin-1-yl]benzoic acid is sourced from PubChem (CID 45073219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).