trans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

C15H17BrN2O4 — CID 9230463

IUPACtrans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@H]1C(=O)OCC(=O)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C15H17BrN2O4/c1-9-6-10(9)15(21)22-8-14(20)17-7-13(19)18-12-5-3-2-4-11(12)16/h2-5,9-10H,6-8H2,1H3,(H,17,20)(H,18,19)/t9-,10-/m1/s1
InChIKeyWFPFIICFJGITJC-NXEZZACHSA-N
MW369.22 g/mol
LogP1.70
Rot. Bonds6

About trans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

trans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 9230463) has the molecular formula C15H17BrN2O4 and a molecular weight of 369.22 g/mol. Its IUPAC name is trans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID9230463
Molecular FormulaC15H17BrN2O4
Molecular Weight369.22 g/mol
Exact Mass368.04
IUPAC Nametrans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@H]1C(=O)OCC(=O)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C15H17BrN2O4/c1-9-6-10(9)15(21)22-8-14(20)17-7-13(19)18-12-5-3-2-4-11(12)16/h2-5,9-10H,6-8H2,1H3,(H,17,20)(H,18,19)/t9-,10-/m1/s1
InChIKeyWFPFIICFJGITJC-NXEZZACHSA-N
XLogP1.70
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

trans-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 9230482
cis-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7778232
trans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 11915717
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 16620037
trans-[2-(2-fluoroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 2356465
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-methylcyclopropane-1-carboxylate
CID 3515684
trans-[2-(2-acetylanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7777163
trans-[2-oxo-2-(2-phenylanilino)ethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019795
trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778509
trans-[2-(benzylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2093394
trans-[2-(benzylamino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 2093395
N-(2-bromophenyl)-2-[[2-(2-methylphenoxy)acetyl]amino]acetamide
CID 8503107

Frequently Asked Questions

What is the IUPAC name of trans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (CID 9230463) is trans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is C[C@@H]1C[C@H]1C(=O)OCC(=O)NCC(=O)Nc1ccccc1Br.
What is the InChIKey of trans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is WFPFIICFJGITJC-NXEZZACHSA-N. The full InChI is InChI=1S/C15H17BrN2O4/c1-9-6-10(9)15(21)22-8-14(20)17-7-13(19)18-12-5-3-2-4-11(12)16/h2-5,9-10H,6-8H2,1H3,(H,17,20)(H,18,19)/t9-,10-/m1/s1.
What are the key properties of trans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
trans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 369.22 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 9230463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).