methyl 2-(4-bromo-2-pyridinyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C15H21BrN2O4 — CID 164878096

IUPACmethyl 2-(4-bromo-2-pyridinyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(CCNC(=O)OC(C)(C)C)c1cc(Br)ccn1
InChIInChI=1S/C15H21BrN2O4/c1-15(2,3)22-14(20)18-8-6-11(13(19)21-4)12-9-10(16)5-7-17-12/h5,7,9,11H,6,8H2,1-4H3,(H,18,20)
InChIKeyCHMDDLFSDKGRQJ-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.02
Rot. Bonds5

About methyl 2-(4-bromo-2-pyridinyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl 2-(4-bromo-2-pyridinyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 164878096) has the molecular formula C15H21BrN2O4 and a molecular weight of 373.25 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-pyridinyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-pyridinyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID164878096
Molecular FormulaC15H21BrN2O4
Molecular Weight373.25 g/mol
Exact Mass372.07
IUPAC Namemethyl 2-(4-bromo-2-pyridinyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(CCNC(=O)OC(C)(C)C)c1cc(Br)ccn1
InChIInChI=1S/C15H21BrN2O4/c1-15(2,3)22-14(20)18-8-6-11(13(19)21-4)12-9-10(16)5-7-17-12/h5,7,9,11H,6,8H2,1-4H3,(H,18,20)
InChIKeyCHMDDLFSDKGRQJ-UHFFFAOYSA-N
XLogP3.02
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(4-bromo-2-pyridinyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

tert-butyl N-[2-[(4-bromo-2-pyridinyl)carbamoylamino]ethyl]carbamate
CID 108864612
methyl 2-(3,5-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146446095
tert-butyl N-[3-(5-bromo-2-pyridinyl)-3-hydroxypropyl]carbamate
CID 86713197
tert-butyl N-[4-(2-amino-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884300
ethyl 2-(4-bromo-2-pyridinyl)butanoate
CID 163270998
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
tert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate
CID 170491530
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
tert-butyl N-[4-(6-aminopyridazin-3-yl)-3,4-dihydroxybutyl]carbamate
CID 171884358
tert-butyl N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]carbamate
CID 115695358

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-pyridinyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl 2-(4-bromo-2-pyridinyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 164878096) is methyl 2-(4-bromo-2-pyridinyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl 2-(4-bromo-2-pyridinyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl 2-(4-bromo-2-pyridinyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)C(CCNC(=O)OC(C)(C)C)c1cc(Br)ccn1.
What is the InChIKey of methyl 2-(4-bromo-2-pyridinyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is CHMDDLFSDKGRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O4/c1-15(2,3)22-14(20)18-8-6-11(13(19)21-4)12-9-10(16)5-7-17-12/h5,7,9,11H,6,8H2,1-4H3,(H,18,20).
What are the key properties of methyl 2-(4-bromo-2-pyridinyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl 2-(4-bromo-2-pyridinyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 373.25 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-pyridinyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 164878096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).