[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate

C17H20BrN3O3 — CID 7149283

IUPAC[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
SMILESC[C@@H](OC(=O)c1cc(Br)ccc1N)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C17H20BrN3O3/c1-11(15(22)21-17(10-19)7-3-2-4-8-17)24-16(23)13-9-12(18)5-6-14(13)20/h5-6,9,11H,2-4,7-8,20H2,1H3,(H,21,22)/t11-/m1/s1
InChIKeyHGNIUKQOHYVIHR-LLVKDONJSA-N
MW394.27 g/mol
LogP2.92
Rot. Bonds4

About [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate

[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate (PubChem CID 7149283) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
PubChem CID7149283
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Name[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
SMILESC[C@@H](OC(=O)c1cc(Br)ccc1N)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C17H20BrN3O3/c1-11(15(22)21-17(10-19)7-3-2-4-8-17)24-16(23)13-9-12(18)5-6-14(13)20/h5-6,9,11H,2-4,7-8,20H2,1H3,(H,21,22)/t11-/m1/s1
InChIKeyHGNIUKQOHYVIHR-LLVKDONJSA-N
XLogP2.92
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524622
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968119
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568258
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 8763963
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 8604222
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 7812266
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 8753130
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193924
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708865
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708866
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725085
[(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-amino-5-bromobenzoate?
The IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate (CID 7149283) is [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate.
What is the SMILES notation for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate?
The canonical SMILES for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate is C[C@@H](OC(=O)c1cc(Br)ccc1N)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate?
The InChIKey is HGNIUKQOHYVIHR-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c1-11(15(22)21-17(10-19)7-3-2-4-8-17)24-16(23)13-9-12(18)5-6-14(13)20/h5-6,9,11H,2-4,7-8,20H2,1H3,(H,21,22)/t11-/m1/s1.
What are the key properties of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate?
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate has a molecular weight of 394.27 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate is sourced from PubChem (CID 7149283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).