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

C16H23BrN2O4 — CID 118318074

IUPACtert-butyl N-[(3-bromo-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccncc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23BrN2O4/c1-15(2,3)22-13(20)19(14(21)23-16(4,5)6)10-11-7-8-18-9-12(11)17/h7-9H,10H2,1-6H3
InChIKeyCHZCOGLYHYPHBE-UHFFFAOYSA-N
MW387.27 g/mol
LogP4.52
Rot. Bonds2

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

tert-butyl N-[(3-bromo-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 118318074) has the molecular formula C16H23BrN2O4 and a molecular weight of 387.27 g/mol. Its IUPAC name is tert-butyl N-[(3-bromo-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-bromo-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID118318074
Molecular FormulaC16H23BrN2O4
Molecular Weight387.27 g/mol
Exact Mass386.08
IUPAC Nametert-butyl N-[(3-bromo-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccncc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23BrN2O4/c1-15(2,3)22-13(20)19(14(21)23-16(4,5)6)10-11-7-8-18-9-12(11)17/h7-9H,10H2,1-6H3
InChIKeyCHZCOGLYHYPHBE-UHFFFAOYSA-N
XLogP4.52
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-ethylpyridine
CID 13160533
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22265925
tert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134191898
tert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
CID 144863027
tert-butyl N-benzyl-N-(pyridine-3-carbonyl)carbamate
CID 101149304
tert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate
CID 155291914
tert-butyl N-[(2-bromophenyl)methyl]-N-(imidazo[1,2-a]pyridine-2-carbonyl)carbamate
CID 45277867
tert-butyl N-[(3-amino-2-methoxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22981263
tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
CID 59315049
2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid
CID 159386555
tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate
CID 162438476
tert-butyl N-[(2-bromophenyl)methyl]-N-[(Z,3S)-hex-4-en-3-yl]carbamate
CID 135076112

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-bromo-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(3-bromo-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 118318074) is tert-butyl N-[(3-bromo-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-bromo-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-bromo-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccncc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3-bromo-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is CHZCOGLYHYPHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O4/c1-15(2,3)22-13(20)19(14(21)23-16(4,5)6)10-11-7-8-18-9-12(11)17/h7-9H,10H2,1-6H3.
What are the key properties of tert-butyl N-[(3-bromo-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(3-bromo-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 387.27 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-bromo-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 118318074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).