[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate

C17H23N3O5 — CID 9045869

IUPAC[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESC[C@H](OC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(=O)N(C)C
InChIInChI=1S/C17H23N3O5/c1-12(16(21)18(2)3)25-17(22)13-7-8-14(15(11-13)20(23)24)19-9-5-4-6-10-19/h7-8,11-12H,4-6,9-10H2,1-3H3/t12-/m0/s1
InChIKeyXCUVYPAXRSYWBV-LBPRGKRZSA-N
MW349.39 g/mol
LogP2.22
Rot. Bonds5

About [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate

[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate (PubChem CID 9045869) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
PubChem CID9045869
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESC[C@H](OC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(=O)N(C)C
InChIInChI=1S/C17H23N3O5/c1-12(16(21)18(2)3)25-17(22)13-7-8-14(15(11-13)20(23)24)19-9-5-4-6-10-19/h7-8,11-12H,4-6,9-10H2,1-3H3/t12-/m0/s1
InChIKeyXCUVYPAXRSYWBV-LBPRGKRZSA-N
XLogP2.22
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
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-(dimethylamino)-1-oxopropan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 98752248
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 9045866
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857852
[(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7378803
[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
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7782220
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858059
[(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
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate?
The IUPAC name of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate (CID 9045869) is [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate.
What is the SMILES notation for [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate?
The canonical SMILES for [(2S)-1-(dimethylamino)-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)N(C)C.
What is the InChIKey of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate?
The InChIKey is XCUVYPAXRSYWBV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-12(16(21)18(2)3)25-17(22)13-7-8-14(15(11-13)20(23)24)19-9-5-4-6-10-19/h7-8,11-12H,4-6,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate?
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate has a molecular weight of 349.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate is sourced from PubChem (CID 9045869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).