[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate

C15H18BrNO4 — CID 8809046

IUPAC[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)N[C@@H](C)C2CC2)c1
InChIInChI=1S/C15H18BrNO4/c1-9(10-3-4-10)17-14(18)8-21-15(19)12-7-11(20-2)5-6-13(12)16/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyQXLMKZPFNJQDAY-VIFPVBQESA-N
MW356.22 g/mol
LogP2.53
Rot. Bonds6

About [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate

[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 8809046) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID8809046
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)N[C@@H](C)C2CC2)c1
InChIInChI=1S/C15H18BrNO4/c1-9(10-3-4-10)17-14(18)8-21-15(19)12-7-11(20-2)5-6-13(12)16/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyQXLMKZPFNJQDAY-VIFPVBQESA-N
XLogP2.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524285
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 46795122
methyl 2-[2-(1-cyclopropylethylamino)-2-oxoethoxy]-5-methoxybenzoate
CID 47069669
[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
[2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate
CID 2524308
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 7500357
[2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530706
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 9287623
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-amino-5-methoxybenzoate
CID 61489345
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286430
ethyl 2-bromo-5-methoxybenzoate
CID 43389585

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 8809046) is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OCC(=O)N[C@@H](C)C2CC2)c1.
What is the InChIKey of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is QXLMKZPFNJQDAY-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-9(10-3-4-10)17-14(18)8-21-15(19)12-7-11(20-2)5-6-13(12)16/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,18)/t9-/m0/s1.
What are the key properties of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 356.22 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-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 8809046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).