4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylic acid

C20H31N3O2 — CID 122529910

IUPAC4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylic acid
SMILESCc1c(CN2CCN(C(=O)O)CC2)cccc1CN1CCCC[C@H]1C
InChIInChI=1S/C20H31N3O2/c1-16-6-3-4-9-23(16)15-19-8-5-7-18(17(19)2)14-21-10-12-22(13-11-21)20(24)25/h5,7-8,16H,3-4,6,9-15H2,1-2H3,(H,24,25)/t16-/m1/s1
InChIKeyFYYVMGDXPIHNDB-MRXNPFEDSA-N
MW345.49 g/mol
LogP3.17
Rot. Bonds4

About 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylic acid

4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 122529910) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID122529910
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylic acid
SMILESCc1c(CN2CCN(C(=O)O)CC2)cccc1CN1CCCC[C@H]1C
InChIInChI=1S/C20H31N3O2/c1-16-6-3-4-9-23(16)15-19-8-5-7-18(17(19)2)14-21-10-12-22(13-11-21)20(24)25/h5,7-8,16H,3-4,6,9-15H2,1-2H3,(H,24,25)/t16-/m1/s1
InChIKeyFYYVMGDXPIHNDB-MRXNPFEDSA-N
XLogP3.17
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylic acid (CID 122529910) is 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylic acid is Cc1c(CN2CCN(C(=O)O)CC2)cccc1CN1CCCC[C@H]1C.
What is the InChIKey of 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is FYYVMGDXPIHNDB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-16-6-3-4-9-23(16)15-19-8-5-7-18(17(19)2)14-21-10-12-22(13-11-21)20(24)25/h5,7-8,16H,3-4,6,9-15H2,1-2H3,(H,24,25)/t16-/m1/s1.
What are the key properties of 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylic acid?
4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 345.49 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 122529910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).