tert-butyl N-[(4-bromo-3-propan-2-yl-2-pyridinyl)methyl]-N-propan-2-ylcarbamate

C17H27BrN2O2 — CID 177314326

IUPACtert-butyl N-[(4-bromo-3-propan-2-yl-2-pyridinyl)methyl]-N-propan-2-ylcarbamate
SMILESCC(C)c1c(Br)ccnc1CN(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H27BrN2O2/c1-11(2)15-13(18)8-9-19-14(15)10-20(12(3)4)16(21)22-17(5,6)7/h8-9,11-12H,10H2,1-7H3
InChIKeyPQFRNUQQRMAUSU-UHFFFAOYSA-N
MW371.32 g/mol
LogP5.11
Rot. Bonds4

About tert-butyl N-[(4-bromo-3-propan-2-yl-2-pyridinyl)methyl]-N-propan-2-ylcarbamate

tert-butyl N-[(4-bromo-3-propan-2-yl-2-pyridinyl)methyl]-N-propan-2-ylcarbamate (PubChem CID 177314326) has the molecular formula C17H27BrN2O2 and a molecular weight of 371.32 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-3-propan-2-yl-2-pyridinyl)methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-3-propan-2-yl-2-pyridinyl)methyl]-N-propan-2-ylcarbamate
PubChem CID177314326
Molecular FormulaC17H27BrN2O2
Molecular Weight371.32 g/mol
Exact Mass370.13
IUPAC Nametert-butyl N-[(4-bromo-3-propan-2-yl-2-pyridinyl)methyl]-N-propan-2-ylcarbamate
SMILESCC(C)c1c(Br)ccnc1CN(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H27BrN2O2/c1-11(2)15-13(18)8-9-19-14(15)10-20(12(3)4)16(21)22-17(5,6)7/h8-9,11-12H,10H2,1-7H3
InChIKeyPQFRNUQQRMAUSU-UHFFFAOYSA-N
XLogP5.11
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.32
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-propan-2-ylcarbamate
CID 87834368
tert-butyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 23506958
2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]acetic acid
CID 170835837
tert-butyl N-(naphthalen-1-ylmethyl)-N-propan-2-ylcarbamate
CID 102492141
tert-butyl N-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-N-propan-2-ylcarbamate
CID 168511317
tert-butyl N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]-N-propan-2-ylcarbamate
CID 162020416
tert-butyl N-[2-[(5-bromo-2-pyridinyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245980
tert-butyl N-propan-2-yl-N-[2-(1-pyridin-2-ylethylamino)ethyl]carbamate
CID 107245661
tert-butyl N-(4-bromo-2-pyridinyl)-N-(2-methylpropyl)carbamate
CID 156580262
tert-butyl N-(2-bromopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 142721523
tert-butyl N-[(3-amino-5-methylphenyl)methyl]-N-propan-2-ylcarbamate
CID 69080435
tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate
CID 133062977

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-3-propan-2-yl-2-pyridinyl)methyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[(4-bromo-3-propan-2-yl-2-pyridinyl)methyl]-N-propan-2-ylcarbamate (CID 177314326) is tert-butyl N-[(4-bromo-3-propan-2-yl-2-pyridinyl)methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-3-propan-2-yl-2-pyridinyl)methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-3-propan-2-yl-2-pyridinyl)methyl]-N-propan-2-ylcarbamate is CC(C)c1c(Br)ccnc1CN(C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(4-bromo-3-propan-2-yl-2-pyridinyl)methyl]-N-propan-2-ylcarbamate?
The InChIKey is PQFRNUQQRMAUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O2/c1-11(2)15-13(18)8-9-19-14(15)10-20(12(3)4)16(21)22-17(5,6)7/h8-9,11-12H,10H2,1-7H3.
What are the key properties of tert-butyl N-[(4-bromo-3-propan-2-yl-2-pyridinyl)methyl]-N-propan-2-ylcarbamate?
tert-butyl N-[(4-bromo-3-propan-2-yl-2-pyridinyl)methyl]-N-propan-2-ylcarbamate has a molecular weight of 371.32 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-3-propan-2-yl-2-pyridinyl)methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 177314326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).