[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate

C20H27N3O5 — CID 42902111

IUPAC[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCC(OC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)NC1CCCCC1
InChIInChI=1S/C20H27N3O5/c1-14(19(24)21-16-7-3-2-4-8-16)28-20(25)15-9-10-17(18(13-15)23(26)27)22-11-5-6-12-22/h9-10,13-14,16H,2-8,11-12H2,1H3,(H,21,24)
InChIKeyZQNZLPKNEQZUKO-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.19
Rot. Bonds6

About [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate

[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 42902111) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID42902111
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCC(OC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)NC1CCCCC1
InChIInChI=1S/C20H27N3O5/c1-14(19(24)21-16-7-3-2-4-8-16)28-20(25)15-9-10-17(18(13-15)23(26)27)22-11-5-6-12-22/h9-10,13-14,16H,2-8,11-12H2,1H3,(H,21,24)
InChIKeyZQNZLPKNEQZUKO-UHFFFAOYSA-N
XLogP3.19
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378878
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CID 7376556
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378527
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854499
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 9045866
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 46619982
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 9045869
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 4029710
[(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 [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 42902111) is [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate is CC(OC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)NC1CCCCC1.
What is the InChIKey of [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is ZQNZLPKNEQZUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-14(19(24)21-16-7-3-2-4-8-16)28-20(25)15-9-10-17(18(13-15)23(26)27)22-11-5-6-12-22/h9-10,13-14,16H,2-8,11-12H2,1H3,(H,21,24).
What are the key properties of [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 389.45 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 42902111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).