(3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylic acid

C12H15BrClN3O2 — CID 135387986

IUPAC(3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1Cc1cnc(Cl)c(Br)c1
InChIInChI=1S/C12H15BrClN3O2/c1-8-6-17(12(18)19)3-2-16(8)7-9-4-10(13)11(14)15-5-9/h4-5,8H,2-3,6-7H2,1H3,(H,18,19)/t8-/m0/s1
InChIKeyBMIJBXMIUVRYPR-QMMMGPOBSA-N
MW348.63 g/mol
LogP2.68
Rot. Bonds2

About (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 135387986) has the molecular formula C12H15BrClN3O2 and a molecular weight of 348.63 g/mol. Its IUPAC name is (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylic acid
PubChem CID135387986
Molecular FormulaC12H15BrClN3O2
Molecular Weight348.63 g/mol
Exact Mass347.00
IUPAC Name(3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1Cc1cnc(Cl)c(Br)c1
InChIInChI=1S/C12H15BrClN3O2/c1-8-6-17(12(18)19)3-2-16(8)7-9-4-10(13)11(14)15-5-9/h4-5,8H,2-3,6-7H2,1H3,(H,18,19)/t8-/m0/s1
InChIKeyBMIJBXMIUVRYPR-QMMMGPOBSA-N
XLogP2.68
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.63
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylic acid
CID 135387982
tert-butyl (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylate;4-fluoropiperidine
CID 161372712
4-[[5-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylic acid
CID 146459086
(5-bromo-2-chloro-3-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 55217552
tert-butyl (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 142483084
4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylic acid
CID 146459037
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
(4-benzyl-3-methylpiperazin-1-yl)-cyclobutylmethanone
CID 110657856
4-benzyl-N-tert-butyl-3-methylpiperazine-1-carboxamide
CID 70933120
(4-benzyl-3-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110657793
(4-benzyl-3-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methanone
CID 110657781

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylic acid (CID 135387986) is (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylic acid is C[C@H]1CN(C(=O)O)CCN1Cc1cnc(Cl)c(Br)c1.
What is the InChIKey of (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is BMIJBXMIUVRYPR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15BrClN3O2/c1-8-6-17(12(18)19)3-2-16(8)7-9-4-10(13)11(14)15-5-9/h4-5,8H,2-3,6-7H2,1H3,(H,18,19)/t8-/m0/s1.
What are the key properties of (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylic acid?
(3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 348.63 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 135387986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).