[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate

C18H21BrN2O3 — CID 8763963

IUPAC[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
SMILESC[C@@H](OC(=O)Cc1ccc(Br)cc1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H21BrN2O3/c1-13(17(23)21-18(12-20)9-3-2-4-10-18)24-16(22)11-14-5-7-15(19)8-6-14/h5-8,13H,2-4,9-11H2,1H3,(H,21,23)/t13-/m1/s1
InChIKeyUOYVYOHXVCDGPN-CYBMUJFWSA-N
MW393.28 g/mol
LogP3.27
Rot. Bonds5

About [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate

[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate (PubChem CID 8763963) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Name[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
PubChem CID8763963
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Name[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
SMILESC[C@@H](OC(=O)Cc1ccc(Br)cc1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H21BrN2O3/c1-13(17(23)21-18(12-20)9-3-2-4-10-18)24-16(22)11-14-5-7-15(19)8-6-14/h5-8,13H,2-4,9-11H2,1H3,(H,21,23)/t13-/m1/s1
InChIKeyUOYVYOHXVCDGPN-CYBMUJFWSA-N
XLogP3.27
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate with MolForge

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Related Compounds

[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 7149283
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524931
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524622
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55471915
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617852
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753100
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-phenoxyphenoxy)acetate
CID 55509116
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915322
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788458
N-(1-cyanocyclohexyl)-2-methoxypropanamide
CID 112685947
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814385
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789501

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate?
The IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate (CID 8763963) is [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate.
What is the SMILES notation for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate?
The canonical SMILES for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate is C[C@@H](OC(=O)Cc1ccc(Br)cc1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate?
The InChIKey is UOYVYOHXVCDGPN-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-13(17(23)21-18(12-20)9-3-2-4-10-18)24-16(22)11-14-5-7-15(19)8-6-14/h5-8,13H,2-4,9-11H2,1H3,(H,21,23)/t13-/m1/s1.
What are the key properties of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate?
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate has a molecular weight of 393.28 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate is sourced from PubChem (CID 8763963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).