[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate

C18H24N4O6 — CID 46619982

IUPAC[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCC(C)NC(=O)NC(=O)C(C)OC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N4O6/c1-11(2)19-18(25)20-16(23)12(3)28-17(24)13-6-7-14(15(10-13)22(26)27)21-8-4-5-9-21/h6-7,10-12H,4-5,8-9H2,1-3H3,(H2,19,20,23,25)
InChIKeyYGSURBRZQOAVDU-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.97
Rot. Bonds6

About [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate

[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 46619982) has the molecular formula C18H24N4O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID46619982
Molecular FormulaC18H24N4O6
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCC(C)NC(=O)NC(=O)C(C)OC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N4O6/c1-11(2)19-18(25)20-16(23)12(3)28-17(24)13-6-7-14(15(10-13)22(26)27)21-8-4-5-9-21/h6-7,10-12H,4-5,8-9H2,1-3H3,(H2,19,20,23,25)
InChIKeyYGSURBRZQOAVDU-UHFFFAOYSA-N
XLogP1.97
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.97
H-Bond Donors ≤ 52
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'}

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Related Compounds

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 9045866
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 42902111
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378878
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 9045869
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753854
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
[(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
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4211439
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7782220
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857852
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781990

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 46619982) is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate is CC(C)NC(=O)NC(=O)C(C)OC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is YGSURBRZQOAVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O6/c1-11(2)19-18(25)20-16(23)12(3)28-17(24)13-6-7-14(15(10-13)22(26)27)21-8-4-5-9-21/h6-7,10-12H,4-5,8-9H2,1-3H3,(H2,19,20,23,25).
What are the key properties of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 392.41 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 46619982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).