[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate

C15H18BrNO3 — CID 7717556

IUPAC[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
SMILESC[C@H](OC(=O)C1CCCC1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO3/c1-10(20-15(19)11-4-2-3-5-11)14(18)17-13-8-6-12(16)7-9-13/h6-11H,2-5H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyCAQVTXSFQSSHDX-JTQLQIEISA-N
MW340.22 g/mol
LogP3.51
Rot. Bonds4

About [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate

[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate (PubChem CID 7717556) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
PubChem CID7717556
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
SMILESC[C@H](OC(=O)C1CCCC1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO3/c1-10(20-15(19)11-4-2-3-5-11)14(18)17-13-8-6-12(16)7-9-13/h6-11H,2-5H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyCAQVTXSFQSSHDX-JTQLQIEISA-N
XLogP3.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
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[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] cyclopentanecarboxylate
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[(2R)-1-anilino-1-oxopropan-2-yl] cyclopropanecarboxylate
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[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
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[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] cyclopropanecarboxylate
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[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717600
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] cyclopropanecarboxylate
CID 2511069
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717472
[1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate?
The IUPAC name of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate (CID 7717556) is [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate.
What is the SMILES notation for [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate?
The canonical SMILES for [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate is C[C@H](OC(=O)C1CCCC1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate?
The InChIKey is CAQVTXSFQSSHDX-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-10(20-15(19)11-4-2-3-5-11)14(18)17-13-8-6-12(16)7-9-13/h6-11H,2-5H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate?
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate has a molecular weight of 340.22 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate is sourced from PubChem (CID 7717556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).