[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-bromobenzoyl)amino]acetate

C18H23BrN2O4 — CID 8573104

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-bromobenzoyl)amino]acetate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)CNC(=O)c1ccccc1Br
InChIInChI=1S/C18H23BrN2O4/c1-12-6-2-5-9-15(12)21-16(22)11-25-17(23)10-20-18(24)13-7-3-4-8-14(13)19/h3-4,7-8,12,15H,2,5-6,9-11H2,1H3,(H,20,24)(H,21,22)/t12-,15-/m1/s1
InChIKeyBBXIFPIRVZFQIA-IUODEOHRSA-N
MW411.30 g/mol
LogP2.42
Rot. Bonds6

About [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-bromobenzoyl)amino]acetate

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-bromobenzoyl)amino]acetate (PubChem CID 8573104) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-bromobenzoyl)amino]acetate
PubChem CID8573104
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-bromobenzoyl)amino]acetate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)CNC(=O)c1ccccc1Br
InChIInChI=1S/C18H23BrN2O4/c1-12-6-2-5-9-15(12)21-16(22)11-25-17(23)10-20-18(24)13-7-3-4-8-14(13)19/h3-4,7-8,12,15H,2,5-6,9-11H2,1H3,(H,20,24)(H,21,22)/t12-,15-/m1/s1
InChIKeyBBXIFPIRVZFQIA-IUODEOHRSA-N
XLogP2.42
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-bromobenzoyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 7415896
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 11926079
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880431
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-naphthalen-1-ylacetyl)amino]acetate
CID 8573655
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 46789752
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 11916526
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate
CID 11934497
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate
CID 11915778
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate
CID 7783372
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7240859
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-[(4-propan-2-yloxybenzoyl)amino]acetate
CID 42964960
2-methyl-N-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]benzamide
CID 47005564

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-bromobenzoyl)amino]acetate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-bromobenzoyl)amino]acetate (CID 8573104) is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-bromobenzoyl)amino]acetate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-bromobenzoyl)amino]acetate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-bromobenzoyl)amino]acetate is C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)CNC(=O)c1ccccc1Br.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-bromobenzoyl)amino]acetate?
The InChIKey is BBXIFPIRVZFQIA-IUODEOHRSA-N. The full InChI is InChI=1S/C18H23BrN2O4/c1-12-6-2-5-9-15(12)21-16(22)11-25-17(23)10-20-18(24)13-7-3-4-8-14(13)19/h3-4,7-8,12,15H,2,5-6,9-11H2,1H3,(H,20,24)(H,21,22)/t12-,15-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-bromobenzoyl)amino]acetate?
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-bromobenzoyl)amino]acetate has a molecular weight of 411.30 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-bromobenzoyl)amino]acetate is sourced from PubChem (CID 8573104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).