[2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

C19H27N3O5 — CID 8844094

IUPAC[2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCCCCCCNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C19H27N3O5/c1-2-3-4-5-10-20-18(23)14-27-19(24)16-13-15(22(25)26)8-9-17(16)21-11-6-7-12-21/h8-9,13H,2-7,10-12,14H2,1H3,(H,20,23)
InChIKeyHVCJTSUEQWSBQX-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.05
Rot. Bonds10

About [2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

[2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (PubChem CID 8844094) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is [2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
PubChem CID8844094
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name[2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCCCCCCNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C19H27N3O5/c1-2-3-4-5-10-20-18(23)14-27-19(24)16-13-15(22(25)26)8-9-17(16)21-11-6-7-12-21/h8-9,13H,2-7,10-12,14H2,1H3,(H,20,23)
InChIKeyHVCJTSUEQWSBQX-UHFFFAOYSA-N
XLogP3.05
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate 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-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8843927
[2-[[(2R)-heptan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844106
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844025
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitro-2-piperidin-1-ylbenzoate
CID 55321175
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405545
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837305
[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837411
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 5-nitro-2-piperidin-1-ylbenzoate
CID 46793012
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844147
[2-(furan-2-ylmethylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837353
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8843907

Frequently Asked Questions

What is the IUPAC name of [2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (CID 8844094) is [2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is CCCCCCNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of [2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The InChIKey is HVCJTSUEQWSBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-2-3-4-5-10-20-18(23)14-27-19(24)16-13-15(22(25)26)8-9-17(16)21-11-6-7-12-21/h8-9,13H,2-7,10-12,14H2,1H3,(H,20,23).
What are the key properties of [2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
[2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate has a molecular weight of 377.44 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 8844094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).