[[3-(5-bromo-3-pyridinyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate

C20H23BrN2O4 — CID 150617844

IUPAC[[3-(5-bromo-3-pyridinyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate
SMILESCC(=O)OCN(Cc1cccc(-c2cncc(Br)c2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H23BrN2O4/c1-14(24)26-13-23(19(25)27-20(2,3)4)12-15-6-5-7-16(8-15)17-9-18(21)11-22-10-17/h5-11H,12-13H2,1-4H3
InChIKeyIVGMGMRFKBCOSS-UHFFFAOYSA-N
MW435.32 g/mol
LogP4.77
Rot. Bonds5

About [[3-(5-bromo-3-pyridinyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate

[[3-(5-bromo-3-pyridinyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate (PubChem CID 150617844) has the molecular formula C20H23BrN2O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is [[3-(5-bromo-3-pyridinyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate.

Molecular Properties

Compound Name[[3-(5-bromo-3-pyridinyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate
PubChem CID150617844
Molecular FormulaC20H23BrN2O4
Molecular Weight435.32 g/mol
Exact Mass434.08
IUPAC Name[[3-(5-bromo-3-pyridinyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate
SMILESCC(=O)OCN(Cc1cccc(-c2cncc(Br)c2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H23BrN2O4/c1-14(24)26-13-23(19(25)27-20(2,3)4)12-15-6-5-7-16(8-15)17-9-18(21)11-22-10-17/h5-11H,12-13H2,1-4H3
InChIKeyIVGMGMRFKBCOSS-UHFFFAOYSA-N
XLogP4.77
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-(5-bromo-3-pyridinyl)phenyl]methyl N-tert-butylcarbamate
CID 174613945
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 15541797
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-methylsulfanylethyl)carbamate
CID 172594045
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22265925
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(cyclopropylmethyl)carbamate
CID 146676934
tert-butyl N-[2-[[5-(3-ethylphenyl)-2-methyl-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate
CID 176575811
3-bromo-5-[3-(5-bromo-3-pyridinyl)phenyl]pyridine
CID 58321914
tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-ethylcarbamate
CID 86603270
tert-butyl N-(2-aminoethyl)-N-[(3-chlorophenyl)methyl]carbamate
CID 25209338
methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 131722439
tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate
CID 129253519
2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]amino]acetic acid
CID 68763876

Frequently Asked Questions

What is the IUPAC name of [[3-(5-bromo-3-pyridinyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate?
The IUPAC name of [[3-(5-bromo-3-pyridinyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate (CID 150617844) is [[3-(5-bromo-3-pyridinyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate.
What is the SMILES notation for [[3-(5-bromo-3-pyridinyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate?
The canonical SMILES for [[3-(5-bromo-3-pyridinyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate is CC(=O)OCN(Cc1cccc(-c2cncc(Br)c2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of [[3-(5-bromo-3-pyridinyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate?
The InChIKey is IVGMGMRFKBCOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4/c1-14(24)26-13-23(19(25)27-20(2,3)4)12-15-6-5-7-16(8-15)17-9-18(21)11-22-10-17/h5-11H,12-13H2,1-4H3.
What are the key properties of [[3-(5-bromo-3-pyridinyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate?
[[3-(5-bromo-3-pyridinyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate has a molecular weight of 435.32 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(5-bromo-3-pyridinyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate is sourced from PubChem (CID 150617844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).