[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate

C21H26N4O5 — CID 7782220

IUPAC[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESC[C@H](OC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C21H26N4O5/c1-15(19(26)23-21(14-22)9-3-2-4-10-21)30-20(27)16-7-8-17(18(13-16)25(28)29)24-11-5-6-12-24/h7-8,13,15H,2-6,9-12H2,1H3,(H,23,26)/t15-/m0/s1
InChIKeyIKMAWXKWIIYHRO-HNNXBMFYSA-N
MW414.46 g/mol
LogP3.08
Rot. Bonds6

About [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 7782220) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID7782220
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESC[C@H](OC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C21H26N4O5/c1-15(19(26)23-21(14-22)9-3-2-4-10-21)30-20(27)16-7-8-17(18(13-16)25(28)29)24-11-5-6-12-24/h7-8,13,15H,2-6,9-12H2,1H3,(H,23,26)/t15-/m0/s1
InChIKeyIKMAWXKWIIYHRO-HNNXBMFYSA-N
XLogP3.08
TPSA125.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate with MolForge

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Related Compounds

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 9045866
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7782008
[(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7378803
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7784589
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 9045869
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378878
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 42902111
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 46619982
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708866
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708865
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378871
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7939479

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 7782220) is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate is C[C@H](OC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is IKMAWXKWIIYHRO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-15(19(26)23-21(14-22)9-3-2-4-10-21)30-20(27)16-7-8-17(18(13-16)25(28)29)24-11-5-6-12-24/h7-8,13,15H,2-6,9-12H2,1H3,(H,23,26)/t15-/m0/s1.
What are the key properties of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 414.46 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 7782220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).