(2S)-4-benzyl-2-[fluoro-(3-methoxyphenyl)methyl]piperazine-1-carboxylic acid

C20H23FN2O3 — CID 68986963

IUPAC(2S)-4-benzyl-2-[fluoro-(3-methoxyphenyl)methyl]piperazine-1-carboxylic acid
SMILESCOc1cccc(C(F)C2CN(Cc3ccccc3)CCN2C(=O)O)c1
InChIInChI=1S/C20H23FN2O3/c1-26-17-9-5-8-16(12-17)19(21)18-14-22(10-11-23(18)20(24)25)13-15-6-3-2-4-7-15/h2-9,12,18-19H,10-11,13-14H2,1H3,(H,24,25)
InChIKeyXCYOZYNKFNQUPU-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.57
Rot. Bonds5

About (2S)-4-benzyl-2-[fluoro-(3-methoxyphenyl)methyl]piperazine-1-carboxylic acid

(2S)-4-benzyl-2-[fluoro-(3-methoxyphenyl)methyl]piperazine-1-carboxylic acid (PubChem CID 68986963) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is (2S)-4-benzyl-2-[fluoro-(3-methoxyphenyl)methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-benzyl-2-[fluoro-(3-methoxyphenyl)methyl]piperazine-1-carboxylic acid
PubChem CID68986963
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name(2S)-4-benzyl-2-[fluoro-(3-methoxyphenyl)methyl]piperazine-1-carboxylic acid
SMILESCOc1cccc(C(F)C2CN(Cc3ccccc3)CCN2C(=O)O)c1
InChIInChI=1S/C20H23FN2O3/c1-26-17-9-5-8-16(12-17)19(21)18-14-22(10-11-23(18)20(24)25)13-15-6-3-2-4-7-15/h2-9,12,18-19H,10-11,13-14H2,1H3,(H,24,25)
InChIKeyXCYOZYNKFNQUPU-UHFFFAOYSA-N
XLogP3.57
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-fluorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 16671123
(2S)-4-benzyl-2-ethylpiperazine-1-carboxylic acid
CID 67131699
4-benzyl-N-[2-(dimethylamino)ethyl]-1-(3-methoxybenzoyl)piperazine-2-carboxamide
CID 24730622
(2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid
CID 71268527
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
CID 126477231
1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one
CID 109026905
N-(1-benzylpyrrolidin-3-yl)-2-(3-methoxyphenyl)sulfanyl-N-methylacetamide
CID 131901045
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
2-amino-2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 83980971
1-[(3-methoxyphenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid
CID 17366637

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzyl-2-[fluoro-(3-methoxyphenyl)methyl]piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-benzyl-2-[fluoro-(3-methoxyphenyl)methyl]piperazine-1-carboxylic acid (CID 68986963) is (2S)-4-benzyl-2-[fluoro-(3-methoxyphenyl)methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-benzyl-2-[fluoro-(3-methoxyphenyl)methyl]piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-benzyl-2-[fluoro-(3-methoxyphenyl)methyl]piperazine-1-carboxylic acid is COc1cccc(C(F)C2CN(Cc3ccccc3)CCN2C(=O)O)c1.
What is the InChIKey of (2S)-4-benzyl-2-[fluoro-(3-methoxyphenyl)methyl]piperazine-1-carboxylic acid?
The InChIKey is XCYOZYNKFNQUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-26-17-9-5-8-16(12-17)19(21)18-14-22(10-11-23(18)20(24)25)13-15-6-3-2-4-7-15/h2-9,12,18-19H,10-11,13-14H2,1H3,(H,24,25).
What are the key properties of (2S)-4-benzyl-2-[fluoro-(3-methoxyphenyl)methyl]piperazine-1-carboxylic acid?
(2S)-4-benzyl-2-[fluoro-(3-methoxyphenyl)methyl]piperazine-1-carboxylic acid has a molecular weight of 358.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzyl-2-[fluoro-(3-methoxyphenyl)methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68986963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).