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

C17H24BrN3O4 — CID 171393994

IUPACtert-butyl (3S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c(Br)n1
InChIInChI=1S/C17H24BrN3O4/c1-11-10-20(16(23)25-17(2,3)4)8-9-21(11)13-7-6-12(15(22)24-5)19-14(13)18/h6-7,11H,8-10H2,1-5H3/t11-/m0/s1
InChIKeyDVRLKBUCMMLXBY-NSHDSACASA-N
MW414.30 g/mol
LogP3.08
Rot. Bonds2

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

tert-butyl (3S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate (PubChem CID 171393994) has the molecular formula C17H24BrN3O4 and a molecular weight of 414.30 g/mol. Its IUPAC name is tert-butyl (3S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate
PubChem CID171393994
Molecular FormulaC17H24BrN3O4
Molecular Weight414.30 g/mol
Exact Mass413.10
IUPAC Nametert-butyl (3S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c(Br)n1
InChIInChI=1S/C17H24BrN3O4/c1-11-10-20(16(23)25-17(2,3)4)8-9-21(11)13-7-6-12(15(22)24-5)19-14(13)18/h6-7,11H,8-10H2,1-5H3/t11-/m0/s1
InChIKeyDVRLKBUCMMLXBY-NSHDSACASA-N
XLogP3.08
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-4-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 178182430
tert-butyl (3R)-4-[2-chloro-6-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 178182435
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 (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555234
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-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
4-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(Z)-prop-1-enyl]benzoic acid
CID 66603591
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate (CID 171393994) is tert-butyl (3S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate is COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c(Br)n1.
What is the InChIKey of tert-butyl (3S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is DVRLKBUCMMLXBY-NSHDSACASA-N. The full InChI is InChI=1S/C17H24BrN3O4/c1-11-10-20(16(23)25-17(2,3)4)8-9-21(11)13-7-6-12(15(22)24-5)19-14(13)18/h6-7,11H,8-10H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 414.30 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171393994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).