methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate

C12H14BrNO3 — CID 25139378

IUPACmethyl (3R)-3-[(4-bromobenzoyl)amino]butanoate
SMILESCOC(=O)C[C@@H](C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3/c1-8(7-11(15)17-2)14-12(16)9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3,(H,14,16)/t8-/m1/s1
InChIKeyUNUCJPROFFTILQ-MRVPVSSYSA-N
MW300.15 g/mol
LogP2.13
Rot. Bonds4

About methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate

methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate (PubChem CID 25139378) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(4-bromobenzoyl)amino]butanoate
PubChem CID25139378
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Namemethyl (3R)-3-[(4-bromobenzoyl)amino]butanoate
SMILESCOC(=O)C[C@@H](C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3/c1-8(7-11(15)17-2)14-12(16)9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3,(H,14,16)/t8-/m1/s1
InChIKeyUNUCJPROFFTILQ-MRVPVSSYSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-benzamidobutanoate
CID 10857046
methyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride
CID 119274296
iodozinc(1+);methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate
CID 25140961
methyl 2-[(4-bromobenzoyl)amino]propanoate
CID 531405
4-bromo-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 115636139
4-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide
CID 115662215
4-bromo-N-heptan-2-ylbenzamide
CID 3735409
methyl 3-[[4-(2-oxo-1H-pyridin-4-yl)benzoyl]amino]butanoate
CID 142717826
1-N,4-N-bis[(2R)-1-methoxypropan-2-yl]benzene-1,4-dicarboxamide
CID 25476067
4-bromo-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 40522020
methyl (3S)-3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]butanoate
CID 124819236
methyl (3S)-3-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]butanoate
CID 124819235

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate?
The IUPAC name of methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate (CID 25139378) is methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate.
What is the SMILES notation for methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate?
The canonical SMILES for methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate is COC(=O)C[C@@H](C)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate?
The InChIKey is UNUCJPROFFTILQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8(7-11(15)17-2)14-12(16)9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3,(H,14,16)/t8-/m1/s1.
What are the key properties of methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate?
methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate has a molecular weight of 300.15 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate is sourced from PubChem (CID 25139378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).