[(2R)-3-oxobutan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate

C18H24N2O5 — CID 98700552

IUPAC[(2R)-3-oxobutan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
SMILESCC(=O)[C@@H](C)OC(=O)c1ccc(N2C[C@H](C)C[C@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O5/c1-11-7-12(2)10-19(9-11)16-6-5-15(8-17(16)20(23)24)18(22)25-14(4)13(3)21/h5-6,8,11-12,14H,7,9-10H2,1-4H3/t11-,12+,14-/m1/s1
InChIKeySTPDGESJIZDANY-MBNYWOFBSA-N
MW348.40 g/mol
LogP3.21
Rot. Bonds5

About [(2R)-3-oxobutan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate

[(2R)-3-oxobutan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate (PubChem CID 98700552) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(2R)-3-oxobutan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-3-oxobutan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
PubChem CID98700552
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name[(2R)-3-oxobutan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
SMILESCC(=O)[C@@H](C)OC(=O)c1ccc(N2C[C@H](C)C[C@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O5/c1-11-7-12(2)10-19(9-11)16-6-5-15(8-17(16)20(23)24)18(22)25-14(4)13(3)21/h5-6,8,11-12,14H,7,9-10H2,1-4H3/t11-,12+,14-/m1/s1
InChIKeySTPDGESJIZDANY-MBNYWOFBSA-N
XLogP3.21
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.21
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
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
CID 4070021
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 25349949
[2-amino-1-(4-fluorophenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
CID 43039309
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854499
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753854
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753851
(2-oxo-2-piperidin-1-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 7765700
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4211439
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 7376556
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378553
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 78777281

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-oxobutan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of [(2R)-3-oxobutan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate (CID 98700552) is [(2R)-3-oxobutan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for [(2R)-3-oxobutan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for [(2R)-3-oxobutan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate is CC(=O)[C@@H](C)OC(=O)c1ccc(N2C[C@H](C)C[C@H](C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of [(2R)-3-oxobutan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
The InChIKey is STPDGESJIZDANY-MBNYWOFBSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-11-7-12(2)10-19(9-11)16-6-5-15(8-17(16)20(23)24)18(22)25-14(4)13(3)21/h5-6,8,11-12,14H,7,9-10H2,1-4H3/t11-,12+,14-/m1/s1.
What are the key properties of [(2R)-3-oxobutan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
[(2R)-3-oxobutan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate has a molecular weight of 348.40 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-oxobutan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 98700552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).