[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate

C20H23N3O6 — CID 7781990

IUPAC[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESC[C@@H](OC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(=O)NCc1ccco1
InChIInChI=1S/C20H23N3O6/c1-14(19(24)21-13-16-6-5-11-28-16)29-20(25)15-7-8-17(18(12-15)23(26)27)22-9-3-2-4-10-22/h5-8,11-12,14H,2-4,9-10,13H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyITLQDYWXXYLDOK-CQSZACIVSA-N
MW401.42 g/mol
LogP3.04
Rot. Bonds7

About [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate

[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate (PubChem CID 7781990) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
PubChem CID7781990
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESC[C@@H](OC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(=O)NCc1ccco1
InChIInChI=1S/C20H23N3O6/c1-14(19(24)21-13-16-6-5-11-28-16)29-20(25)15-7-8-17(18(12-15)23(26)27)22-9-3-2-4-10-22/h5-8,11-12,14H,2-4,9-10,13H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyITLQDYWXXYLDOK-CQSZACIVSA-N
XLogP3.04
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.04
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 [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378871
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 9045866
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7381956
[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
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 46619982
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7939479
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 9045869
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379085
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857852
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7782220
[(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7378803

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate?
The IUPAC name of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate (CID 7781990) is [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate.
What is the SMILES notation for [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate?
The canonical SMILES for [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate is C[C@@H](OC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(=O)NCc1ccco1.
What is the InChIKey of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate?
The InChIKey is ITLQDYWXXYLDOK-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-14(19(24)21-13-16-6-5-11-28-16)29-20(25)15-7-8-17(18(12-15)23(26)27)22-9-3-2-4-10-22/h5-8,11-12,14H,2-4,9-10,13H2,1H3,(H,21,24)/t14-/m1/s1.
What are the key properties of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate?
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate has a molecular weight of 401.42 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate is sourced from PubChem (CID 7781990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).