tert-butyl N-(2-bromo-4-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C32H46Br2N4O8 — CID 154642204

IUPACtert-butyl N-(2-bromo-4-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1ccnc(Br)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.Cc1ccnc(Br)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/2C16H23BrN2O4/c2*1-10-8-9-18-12(17)11(10)19(13(20)22-15(2,3)4)14(21)23-16(5,6)7/h2*8-9H,1-7H3
InChIKeyQXINWTNEUDHBBE-UHFFFAOYSA-N
MW774.55 g/mol
LogP9.66
Rot. Bonds2

About tert-butyl N-(2-bromo-4-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(2-bromo-4-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 154642204) has the molecular formula C32H46Br2N4O8 and a molecular weight of 774.55 g/mol. Its IUPAC name is tert-butyl N-(2-bromo-4-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-bromo-4-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID154642204
Molecular FormulaC32H46Br2N4O8
Molecular Weight774.55 g/mol
Exact Mass772.17
IUPAC Nametert-butyl N-(2-bromo-4-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1ccnc(Br)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.Cc1ccnc(Br)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/2C16H23BrN2O4/c2*1-10-8-9-18-12(17)11(10)19(13(20)22-15(2,3)4)14(21)23-16(5,6)7/h2*8-9H,1-7H3
InChIKeyQXINWTNEUDHBBE-UHFFFAOYSA-N
XLogP9.66
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.55
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-(5-bromopyridin-3-yl)piperazine-1-carboxylate
CID 11653049
tert-butyl N-(6-bromo-3-pyridinyl)-N-(2-fluoroethyl)carbamate
CID 118262464
tert-butyl N-(6-bromo-3-pyridinyl)-N-(3-fluoropropyl)carbamate
CID 118577136
tert-butyl N-[(2-bromo-5-fluoropyridin-4-yl)methyl]-N-[(tert-butoxy)carbonyl]carbamate
CID 122455978
tert-butyl N-(6-bromopyridin-3-yl)-N-[3-(4,4-difluoropiperidin-1-yl)propyl]carbamate
CID 155631533
Di-tert-butyl (2-bromo-5-fluoropyridin-3-yl)iminodicarbonate
CID 156475902
tert-butyl N-[6-bromo-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 168966626
Tert-butyl 4-(2-bromo-5-fluoro-3-pyridinyl)piperazine-1-carboxylate
CID 171092624
tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-bromo-3-fluoro-4-pyridinyl)methyl]carbamate
CID 171815945
Tert-butyl 4-(6-bromo-5-fluoro-3-pyridinyl)piperazine-1-carboxylate
CID 178100478
tert-butyl N-[[4-[[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]phenyl]methyl]-N-(6-bromo-3-pyridinyl)carbamate
CID 134943486
Tert-butyl 4-(6-bromopyridin-3-yl)piperazine-1-carboxylate
CID 11530243

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromo-4-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(2-bromo-4-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 154642204) is tert-butyl N-(2-bromo-4-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-bromo-4-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(2-bromo-4-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1ccnc(Br)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.Cc1ccnc(Br)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-bromo-4-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is QXINWTNEUDHBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H23BrN2O4/c2*1-10-8-9-18-12(17)11(10)19(13(20)22-15(2,3)4)14(21)23-16(5,6)7/h2*8-9H,1-7H3.
What are the key properties of tert-butyl N-(2-bromo-4-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(2-bromo-4-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 774.55 g/mol, XLogP of 9.66, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromo-4-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 154642204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).