[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate

C13H13BrN2O5 — CID 7726026

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(=O)NC1CC1
InChIInChI=1S/C13H13BrN2O5/c1-7(12(17)15-9-3-4-9)21-13(18)8-2-5-10(14)11(6-8)16(19)20/h2,5-7,9H,3-4H2,1H3,(H,15,17)/t7-/m0/s1
InChIKeyLXUBQGPFJKWNNF-ZETCQYMHSA-N
MW357.16 g/mol
LogP2.18
Rot. Bonds5

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate (PubChem CID 7726026) has the molecular formula C13H13BrN2O5 and a molecular weight of 357.16 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
PubChem CID7726026
Molecular FormulaC13H13BrN2O5
Molecular Weight357.16 g/mol
Exact Mass356.00
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(=O)NC1CC1
InChIInChI=1S/C13H13BrN2O5/c1-7(12(17)15-9-3-4-9)21-13(18)8-2-5-10(14)11(6-8)16(19)20/h2,5-7,9H,3-4H2,1H3,(H,15,17)/t7-/m0/s1
InChIKeyLXUBQGPFJKWNNF-ZETCQYMHSA-N
XLogP2.18
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630084
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630088
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-bromo-3-nitrobenzoate
CID 9459187
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389182
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649945
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 7725908
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 42902111
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378878
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-bromo-3-nitrobenzoate
CID 18080334
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887072
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 7376556
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 18777937

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate (CID 7726026) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate is C[C@H](OC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(=O)NC1CC1.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate?
The InChIKey is LXUBQGPFJKWNNF-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H13BrN2O5/c1-7(12(17)15-9-3-4-9)21-13(18)8-2-5-10(14)11(6-8)16(19)20/h2,5-7,9H,3-4H2,1H3,(H,15,17)/t7-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate has a molecular weight of 357.16 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 7726026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).