tert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate

C16H24BrN3O3 — CID 118555234

IUPACtert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(Br)nc1N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C16H24BrN3O3/c1-11-10-19(15(21)23-16(2,3)4)8-9-20(11)14-12(22-5)6-7-13(17)18-14/h6-7,11H,8-10H2,1-5H3/t11-/m0/s1
InChIKeyRTIHVZHFWIQUAA-NSHDSACASA-N
MW386.29 g/mol
LogP3.30
Rot. Bonds2

About tert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate (PubChem CID 118555234) has the molecular formula C16H24BrN3O3 and a molecular weight of 386.29 g/mol. Its IUPAC name is tert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
PubChem CID118555234
Molecular FormulaC16H24BrN3O3
Molecular Weight386.29 g/mol
Exact Mass385.10
IUPAC Nametert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(Br)nc1N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C16H24BrN3O3/c1-11-10-19(15(21)23-16(2,3)4)8-9-20(11)14-12(22-5)6-7-13(17)18-14/h6-7,11H,8-10H2,1-5H3/t11-/m0/s1
InChIKeyRTIHVZHFWIQUAA-NSHDSACASA-N
XLogP3.30
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(6-bromo-5-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555311
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838
tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555132
tert-butyl (3S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 171393994
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
CID 171484065
tert-butyl (3R)-4-(2-amino-5-bromophenyl)-3-methylpiperazine-1-carboxylate
CID 169452549
tert-butyl 4-(2-amino-5-bromophenyl)-3-methylpiperazine-1-carboxylate
CID 169452547
tert-butyl 4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 118555348

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate (CID 118555234) is tert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate is COc1ccc(Br)nc1N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.
What is the InChIKey of tert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is RTIHVZHFWIQUAA-NSHDSACASA-N. The full InChI is InChI=1S/C16H24BrN3O3/c1-11-10-19(15(21)23-16(2,3)4)8-9-20(11)14-12(22-5)6-7-13(17)18-14/h6-7,11H,8-10H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 386.29 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118555234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).