methyl 2-[(5-bromo-3-pyridinyl)methylamino]-3-methylpentanoate

C13H19BrN2O2 — CID 104578656

IUPACmethyl 2-[(5-bromo-3-pyridinyl)methylamino]-3-methylpentanoate
SMILESCCC(C)C(NCc1cncc(Br)c1)C(=O)OC
InChIInChI=1S/C13H19BrN2O2/c1-4-9(2)12(13(17)18-3)16-7-10-5-11(14)8-15-6-10/h5-6,8-9,12,16H,4,7H2,1-3H3
InChIKeyOZWQTIUOAMNDKW-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.52
Rot. Bonds6

About methyl 2-[(5-bromo-3-pyridinyl)methylamino]-3-methylpentanoate

methyl 2-[(5-bromo-3-pyridinyl)methylamino]-3-methylpentanoate (PubChem CID 104578656) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is methyl 2-[(5-bromo-3-pyridinyl)methylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-3-pyridinyl)methylamino]-3-methylpentanoate
PubChem CID104578656
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Namemethyl 2-[(5-bromo-3-pyridinyl)methylamino]-3-methylpentanoate
SMILESCCC(C)C(NCc1cncc(Br)c1)C(=O)OC
InChIInChI=1S/C13H19BrN2O2/c1-4-9(2)12(13(17)18-3)16-7-10-5-11(14)8-15-6-10/h5-6,8-9,12,16H,4,7H2,1-3H3
InChIKeyOZWQTIUOAMNDKW-UHFFFAOYSA-N
XLogP2.52
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-bromothiophen-2-yl)methylamino]-3-methylpentanoate
CID 43732481
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
methyl 2-[(6-methoxy-3-pyridinyl)methylamino]-3-methylpentanoate
CID 104578651
methyl 2-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpentanoate
CID 43230998
methyl 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-methylpropanoate
CID 115629406
methyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate
CID 115523737
2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid
CID 5005575
methyl 3-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoate
CID 104808198
2-[(5-bromo-3-pyridinyl)methylamino]-N-cyclopropylpropanamide
CID 104797136
methyl (2S,3S)-2-[(5-aminopyrimidin-4-yl)methylamino]-3-methylpentanoate
CID 163293155
(2R,3S)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylpentanoic acid
CID 28979309
(2S,3S)-2-[(3-bromo-5-fluorophenyl)methylamino]-3-methylpentanoic acid
CID 122072906

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-3-pyridinyl)methylamino]-3-methylpentanoate?
The IUPAC name of methyl 2-[(5-bromo-3-pyridinyl)methylamino]-3-methylpentanoate (CID 104578656) is methyl 2-[(5-bromo-3-pyridinyl)methylamino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[(5-bromo-3-pyridinyl)methylamino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[(5-bromo-3-pyridinyl)methylamino]-3-methylpentanoate is CCC(C)C(NCc1cncc(Br)c1)C(=O)OC.
What is the InChIKey of methyl 2-[(5-bromo-3-pyridinyl)methylamino]-3-methylpentanoate?
The InChIKey is OZWQTIUOAMNDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-4-9(2)12(13(17)18-3)16-7-10-5-11(14)8-15-6-10/h5-6,8-9,12,16H,4,7H2,1-3H3.
What are the key properties of methyl 2-[(5-bromo-3-pyridinyl)methylamino]-3-methylpentanoate?
methyl 2-[(5-bromo-3-pyridinyl)methylamino]-3-methylpentanoate has a molecular weight of 315.21 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-3-pyridinyl)methylamino]-3-methylpentanoate is sourced from PubChem (CID 104578656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).