[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

C19H27N3O6 — CID 9014191

IUPAC[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCC(C)OCCCNC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H27N3O6/c1-14(2)27-11-5-8-20-18(23)13-28-19(24)15-6-7-16(17(12-15)22(25)26)21-9-3-4-10-21/h6-7,12,14H,3-5,8-11,13H2,1-2H3,(H,20,23)
InChIKeyBGXLWBBPJMLSRN-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.28
Rot. Bonds10

About [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 9014191) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID9014191
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCC(C)OCCCNC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H27N3O6/c1-14(2)27-11-5-8-20-18(23)13-28-19(24)15-6-7-16(17(12-15)22(25)26)21-9-3-4-10-21/h6-7,12,14H,3-5,8-11,13H2,1-2H3,(H,20,23)
InChIKeyBGXLWBBPJMLSRN-UHFFFAOYSA-N
XLogP2.28
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxyethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781896
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9014079
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 42965316
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781958
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 18073992
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376574
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379234
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781936
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7857955
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9014066
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378914
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 9014191) is [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is CC(C)OCCCNC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is BGXLWBBPJMLSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-14(2)27-11-5-8-20-18(23)13-28-19(24)15-6-7-16(17(12-15)22(25)26)21-9-3-4-10-21/h6-7,12,14H,3-5,8-11,13H2,1-2H3,(H,20,23).
What are the key properties of [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 393.44 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 9014191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).