(2S,6R)-4-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid

C15H22N2O3 — CID 175185866

IUPAC(2S,6R)-4-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(Cc2ccc(CO)cc2)C[C@H](C)N1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-11-7-16(8-12(2)17(11)15(19)20)9-13-3-5-14(10-18)6-4-13/h3-6,11-12,18H,7-10H2,1-2H3,(H,19,20)/t11-,12+
InChIKeySANDLPZTYMVFDS-TXEJJXNPSA-N
MW278.35 g/mol
LogP1.75
Rot. Bonds3

About (2S,6R)-4-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid

(2S,6R)-4-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid (PubChem CID 175185866) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S,6R)-4-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,6R)-4-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid
PubChem CID175185866
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S,6R)-4-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(Cc2ccc(CO)cc2)C[C@H](C)N1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-11-7-16(8-12(2)17(11)15(19)20)9-13-3-5-14(10-18)6-4-13/h3-6,11-12,18H,7-10H2,1-2H3,(H,19,20)/t11-,12+
InChIKeySANDLPZTYMVFDS-TXEJJXNPSA-N
XLogP1.75
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 151012323
[4-[[4-[[4-(hydroxymethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]phenyl]methanol
CID 75517917
2,6-dimethyl-4-[(4-methylphenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 135269477
4-(2-hydroxyethyl)-2,6-dimethylpiperazine-1-carboxylic acid
CID 67211888
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
4-[[(3R,5S)-3,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]methyl]benzoic acid
CID 135260042
4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259897
4-[[4-(2,2-dimethylpropanoyl)-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269624
1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 147523502
2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone
CID 160501122
4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 98533465
4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135260015

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2S,6R)-4-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid (CID 175185866) is (2S,6R)-4-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S,6R)-4-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S,6R)-4-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid is C[C@@H]1CN(Cc2ccc(CO)cc2)C[C@H](C)N1C(=O)O.
What is the InChIKey of (2S,6R)-4-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid?
The InChIKey is SANDLPZTYMVFDS-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11-7-16(8-12(2)17(11)15(19)20)9-13-3-5-14(10-18)6-4-13/h3-6,11-12,18H,7-10H2,1-2H3,(H,19,20)/t11-,12+.
What are the key properties of (2S,6R)-4-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid?
(2S,6R)-4-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175185866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).