6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperazin-1-yl]pyridine-3-carboxylic acid

C21H25N3O4 — CID 2771842

IUPAC6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1c1ccccc1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)28-20(27)24-12-11-23(14-17(24)15-7-5-4-6-8-15)18-10-9-16(13-22-18)19(25)26/h4-10,13,17H,11-12,14H2,1-3H3,(H,25,26)
InChIKeyRVNRXUXPMXBXEX-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.58
Rot. Bonds3

About 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperazin-1-yl]pyridine-3-carboxylic acid

6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 2771842) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID2771842
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1c1ccccc1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)28-20(27)24-12-11-23(14-17(24)15-7-5-4-6-8-15)18-10-9-16(13-22-18)19(25)26/h4-10,13,17H,11-12,14H2,1-3H3,(H,25,26)
InChIKeyRVNRXUXPMXBXEX-UHFFFAOYSA-N
XLogP3.58
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperazin-1-yl]pyridine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
6-[(2R,5R)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67514233
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
6-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67560935
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl 2-(6-piperidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541520
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
6-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 131732217
tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate
CID 170718441
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperazin-1-yl]pyridine-3-carboxylic acid (CID 2771842) is 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperazin-1-yl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1c1ccccc1.
What is the InChIKey of 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is RVNRXUXPMXBXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-21(2,3)28-20(27)24-12-11-23(14-17(24)15-7-5-4-6-8-15)18-10-9-16(13-22-18)19(25)26/h4-10,13,17H,11-12,14H2,1-3H3,(H,25,26).
What are the key properties of 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperazin-1-yl]pyridine-3-carboxylic acid?
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 2771842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).