methyl 4-[(2S,3S)-3-nitro-6-oxopiperidin-2-yl]benzoate

C13H14N2O5 — CID 711596

IUPACmethyl 4-[(2S,3S)-3-nitro-6-oxopiperidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2NC(=O)CC[C@@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O5/c1-20-13(17)9-4-2-8(3-5-9)12-10(15(18)19)6-7-11(16)14-12/h2-5,10,12H,6-7H2,1H3,(H,14,16)/t10-,12?/m0/s1
InChIKeyUVXBSXLPWBAFPP-NUHJPDEHSA-N
MW278.26 g/mol
LogP1.07
Rot. Bonds3

About methyl 4-[(2S,3S)-3-nitro-6-oxopiperidin-2-yl]benzoate

methyl 4-[(2S,3S)-3-nitro-6-oxopiperidin-2-yl]benzoate (PubChem CID 711596) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is methyl 4-[(2S,3S)-3-nitro-6-oxopiperidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,3S)-3-nitro-6-oxopiperidin-2-yl]benzoate
PubChem CID711596
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Namemethyl 4-[(2S,3S)-3-nitro-6-oxopiperidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2NC(=O)CC[C@@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O5/c1-20-13(17)9-4-2-8(3-5-9)12-10(15(18)19)6-7-11(16)14-12/h2-5,10,12H,6-7H2,1H3,(H,14,16)/t10-,12?/m0/s1
InChIKeyUVXBSXLPWBAFPP-NUHJPDEHSA-N
XLogP1.07
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
CID 164666440
6-(3,4-dimethylphenyl)-5-nitropiperidin-2-one
CID 54446205
methyl 4-(4-oxo-1,3-thiazolidin-2-yl)benzoate
CID 3119561
(5S,6R)-5-nitro-6-(2-propan-2-yloxyphenyl)piperidin-2-one
CID 705361
methyl 4-[(2-nitrocyclopropanecarbonyl)oxymethyl]benzoate
CID 55728790
methyl 4-[(4R,9aS)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-4-yl]benzoate
CID 69070572
methyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate
CID 63663688
methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate
CID 24904224
ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
CID 144872712
methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate
CID 138974808
methyl 4-[(6S,6aS,11bS)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoate
CID 7479287
methyl 4-(4-cyclobutylpiperidin-2-yl)benzoate
CID 170366555

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,3S)-3-nitro-6-oxopiperidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S,3S)-3-nitro-6-oxopiperidin-2-yl]benzoate (CID 711596) is methyl 4-[(2S,3S)-3-nitro-6-oxopiperidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,3S)-3-nitro-6-oxopiperidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,3S)-3-nitro-6-oxopiperidin-2-yl]benzoate is COC(=O)c1ccc(C2NC(=O)CC[C@@H]2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[(2S,3S)-3-nitro-6-oxopiperidin-2-yl]benzoate?
The InChIKey is UVXBSXLPWBAFPP-NUHJPDEHSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-20-13(17)9-4-2-8(3-5-9)12-10(15(18)19)6-7-11(16)14-12/h2-5,10,12H,6-7H2,1H3,(H,14,16)/t10-,12?/m0/s1.
What are the key properties of methyl 4-[(2S,3S)-3-nitro-6-oxopiperidin-2-yl]benzoate?
methyl 4-[(2S,3S)-3-nitro-6-oxopiperidin-2-yl]benzoate has a molecular weight of 278.26 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,3S)-3-nitro-6-oxopiperidin-2-yl]benzoate is sourced from PubChem (CID 711596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).