4-[[4-(2-methylpropoxycarbonylamino)-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylic acid

C22H30N4O5 — CID 69150224

IUPAC4-[[4-(2-methylpropoxycarbonylamino)-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylic acid
SMILESCC(C)COC(=O)Nc1ccc(OCC2CCN(C(=O)O)CC2)c(-c2ccnn2C)c1
InChIInChI=1S/C22H30N4O5/c1-15(2)13-31-21(27)24-17-4-5-20(18(12-17)19-6-9-23-25(19)3)30-14-16-7-10-26(11-8-16)22(28)29/h4-6,9,12,15-16H,7-8,10-11,13-14H2,1-3H3,(H,24,27)(H,28,29)
InChIKeyNEFXRSLWVPUHMJ-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.06
Rot. Bonds7

About 4-[[4-(2-methylpropoxycarbonylamino)-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylic acid

4-[[4-(2-methylpropoxycarbonylamino)-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylic acid (PubChem CID 69150224) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-[[4-(2-methylpropoxycarbonylamino)-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(2-methylpropoxycarbonylamino)-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylic acid
PubChem CID69150224
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Name4-[[4-(2-methylpropoxycarbonylamino)-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylic acid
SMILESCC(C)COC(=O)Nc1ccc(OCC2CCN(C(=O)O)CC2)c(-c2ccnn2C)c1
InChIInChI=1S/C22H30N4O5/c1-15(2)13-31-21(27)24-17-4-5-20(18(12-17)19-6-9-23-25(19)3)30-14-16-7-10-26(11-8-16)22(28)29/h4-6,9,12,15-16H,7-8,10-11,13-14H2,1-3H3,(H,24,27)(H,28,29)
InChIKeyNEFXRSLWVPUHMJ-UHFFFAOYSA-N
XLogP4.06
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(2-methylpropoxycarbonylamino)-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methylpropoxycarbonylamino)-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-(2-methylpropoxycarbonylamino)-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylic acid (CID 69150224) is 4-[[4-(2-methylpropoxycarbonylamino)-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(2-methylpropoxycarbonylamino)-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-(2-methylpropoxycarbonylamino)-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylic acid is CC(C)COC(=O)Nc1ccc(OCC2CCN(C(=O)O)CC2)c(-c2ccnn2C)c1.
What is the InChIKey of 4-[[4-(2-methylpropoxycarbonylamino)-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylic acid?
The InChIKey is NEFXRSLWVPUHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5/c1-15(2)13-31-21(27)24-17-4-5-20(18(12-17)19-6-9-23-25(19)3)30-14-16-7-10-26(11-8-16)22(28)29/h4-6,9,12,15-16H,7-8,10-11,13-14H2,1-3H3,(H,24,27)(H,28,29).
What are the key properties of 4-[[4-(2-methylpropoxycarbonylamino)-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylic acid?
4-[[4-(2-methylpropoxycarbonylamino)-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylic acid has a molecular weight of 430.51 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methylpropoxycarbonylamino)-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69150224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).