4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid

C16H22N2O4 — CID 151012323

IUPAC4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid
SMILESCOC(=O)c1ccc(CN2CC(C)N(C(=O)O)C(C)C2)cc1
InChIInChI=1S/C16H22N2O4/c1-11-8-17(9-12(2)18(11)16(20)21)10-13-4-6-14(7-5-13)15(19)22-3/h4-7,11-12H,8-10H2,1-3H3,(H,20,21)
InChIKeyLWIXNIGRNNDJAR-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.05
Rot. Bonds3

About 4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid

4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid (PubChem CID 151012323) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid
PubChem CID151012323
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid
SMILESCOC(=O)c1ccc(CN2CC(C)N(C(=O)O)C(C)C2)cc1
InChIInChI=1S/C16H22N2O4/c1-11-8-17(9-12(2)18(11)16(20)21)10-13-4-6-14(7-5-13)15(19)22-3/h4-7,11-12H,8-10H2,1-3H3,(H,20,21)
InChIKeyLWIXNIGRNNDJAR-UHFFFAOYSA-N
XLogP2.05
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
(2S,6R)-4-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 175185866
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213
methyl 4-[[(3R,5S)-4-(furan-2-carbonyl)-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367051
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367462
methyl 4-[[(3R,5S)-3,5-dimethyl-4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate
CID 118367348
lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide
CID 158788671
methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 135269460
methyl 4-[[(3S,5R)-4-[(2-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367045
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid (CID 151012323) is 4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid is COC(=O)c1ccc(CN2CC(C)N(C(=O)O)C(C)C2)cc1.
What is the InChIKey of 4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid?
The InChIKey is LWIXNIGRNNDJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11-8-17(9-12(2)18(11)16(20)21)10-13-4-6-14(7-5-13)15(19)22-3/h4-7,11-12H,8-10H2,1-3H3,(H,20,21).
What are the key properties of 4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid?
4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 151012323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).