[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate

C14H18BrNO4 — CID 2524285

IUPAC[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C14H18BrNO4/c1-4-9(2)16-13(17)8-20-14(18)11-7-10(19-3)5-6-12(11)15/h5-7,9H,4,8H2,1-3H3,(H,16,17)/t9-/m1/s1
InChIKeyBOHBUOIOIVCHSW-SECBINFHSA-N
MW344.21 g/mol
LogP2.53
Rot. Bonds6

About [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 2524285) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID2524285
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C14H18BrNO4/c1-4-9(2)16-13(17)8-20-14(18)11-7-10(19-3)5-6-12(11)15/h5-7,9H,4,8H2,1-3H3,(H,16,17)/t9-/m1/s1
InChIKeyBOHBUOIOIVCHSW-SECBINFHSA-N
XLogP2.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 8809046
[2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate
CID 2524308
[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530910
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 46607077
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
[2-(butylcarbamoylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 8733812
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950545
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950546
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-amino-5-methoxybenzoate
CID 61489345
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-bromobenzoate
CID 7775435
[2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530890
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530860

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 2524285) is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate is CC[C@@H](C)NC(=O)COC(=O)c1cc(OC)ccc1Br.
What is the InChIKey of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is BOHBUOIOIVCHSW-SECBINFHSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-4-9(2)16-13(17)8-20-14(18)11-7-10(19-3)5-6-12(11)15/h5-7,9H,4,8H2,1-3H3,(H,16,17)/t9-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 344.21 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 2524285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).