(3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylic acid

C13H16BrClN2O2 — CID 135387982

IUPAC(3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1Cc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H16BrClN2O2/c1-9-7-17(13(18)19)5-4-16(9)8-10-2-3-12(15)11(14)6-10/h2-3,6,9H,4-5,7-8H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyCVFYTFLUHWDZPK-VIFPVBQESA-N
MW347.64 g/mol
LogP3.29
Rot. Bonds2

About (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 135387982) has the molecular formula C13H16BrClN2O2 and a molecular weight of 347.64 g/mol. Its IUPAC name is (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylic acid
PubChem CID135387982
Molecular FormulaC13H16BrClN2O2
Molecular Weight347.64 g/mol
Exact Mass346.01
IUPAC Name(3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1Cc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H16BrClN2O2/c1-9-7-17(13(18)19)5-4-16(9)8-10-2-3-12(15)11(14)6-10/h2-3,6,9H,4-5,7-8H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyCVFYTFLUHWDZPK-VIFPVBQESA-N
XLogP3.29
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 142483084
(3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylic acid
CID 135387986
4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylic acid
CID 146459037
2-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-2-yl]acetic acid
CID 83240966
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
2-[4-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 83233588
tert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 142482953
1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691429
tert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 170919014
1-[(3-bromo-4-chlorophenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909523
4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 66697151
4-benzyl-N-tert-butyl-3-methylpiperazine-1-carboxamide
CID 70933120

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylic acid (CID 135387982) is (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylic acid is C[C@H]1CN(C(=O)O)CCN1Cc1ccc(Cl)c(Br)c1.
What is the InChIKey of (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is CVFYTFLUHWDZPK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16BrClN2O2/c1-9-7-17(13(18)19)5-4-16(9)8-10-2-3-12(15)11(14)6-10/h2-3,6,9H,4-5,7-8H2,1H3,(H,18,19)/t9-/m0/s1.
What are the key properties of (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylic acid?
(3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 347.64 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 135387982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).