tert-butyl 4-[(2S)-1-(2,4-dinitrophenyl)-3-oxopropan-2-yl]piperidine-1-carboxylate

C19H25N3O7 — CID 102050218

IUPACtert-butyl 4-[(2S)-1-(2,4-dinitrophenyl)-3-oxopropan-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@@H](C=O)Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H25N3O7/c1-19(2,3)29-18(24)20-8-6-13(7-9-20)15(12-23)10-14-4-5-16(21(25)26)11-17(14)22(27)28/h4-5,11-13,15H,6-10H2,1-3H3/t15-/m1/s1
InChIKeyCJTBLVWVEHGWDL-OAHLLOKOSA-N
MW407.42 g/mol
LogP3.51
Rot. Bonds6

About tert-butyl 4-[(2S)-1-(2,4-dinitrophenyl)-3-oxopropan-2-yl]piperidine-1-carboxylate

tert-butyl 4-[(2S)-1-(2,4-dinitrophenyl)-3-oxopropan-2-yl]piperidine-1-carboxylate (PubChem CID 102050218) has the molecular formula C19H25N3O7 and a molecular weight of 407.42 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-1-(2,4-dinitrophenyl)-3-oxopropan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-1-(2,4-dinitrophenyl)-3-oxopropan-2-yl]piperidine-1-carboxylate
PubChem CID102050218
Molecular FormulaC19H25N3O7
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Nametert-butyl 4-[(2S)-1-(2,4-dinitrophenyl)-3-oxopropan-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@@H](C=O)Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H25N3O7/c1-19(2,3)29-18(24)20-8-6-13(7-9-20)15(12-23)10-14-4-5-16(21(25)26)11-17(14)22(27)28/h4-5,11-13,15H,6-10H2,1-3H3/t15-/m1/s1
InChIKeyCJTBLVWVEHGWDL-OAHLLOKOSA-N
XLogP3.51
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
CID 172578298
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
(2,4-dinitrophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamic acid
CID 166060976
tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide
CID 143233368
tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
CID 164719670
(2R)-2-[(2,4-dinitrophenyl)methyl]butanal
CID 71607503
2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 4631761
tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate
CID 68669952
tert-butyl 3-[4-(2-hydroxy-2-methoxyethyl)-3-nitrophenyl]azetidine-1-carboxylate
CID 176900217
tert-butyl 4-[2-(2-hydroxy-5-nitro-4-propylphenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 157227706
tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate
CID 126741779
tert-butyl 4-[(1R)-1-[methyl-(3-methyl-4-nitrophenyl)sulfonylamino]ethyl]piperidine-1-carboxylate
CID 167339874

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-1-(2,4-dinitrophenyl)-3-oxopropan-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-1-(2,4-dinitrophenyl)-3-oxopropan-2-yl]piperidine-1-carboxylate (CID 102050218) is tert-butyl 4-[(2S)-1-(2,4-dinitrophenyl)-3-oxopropan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-1-(2,4-dinitrophenyl)-3-oxopropan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-1-(2,4-dinitrophenyl)-3-oxopropan-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC([C@@H](C=O)Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-[(2S)-1-(2,4-dinitrophenyl)-3-oxopropan-2-yl]piperidine-1-carboxylate?
The InChIKey is CJTBLVWVEHGWDL-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H25N3O7/c1-19(2,3)29-18(24)20-8-6-13(7-9-20)15(12-23)10-14-4-5-16(21(25)26)11-17(14)22(27)28/h4-5,11-13,15H,6-10H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl 4-[(2S)-1-(2,4-dinitrophenyl)-3-oxopropan-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[(2S)-1-(2,4-dinitrophenyl)-3-oxopropan-2-yl]piperidine-1-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-1-(2,4-dinitrophenyl)-3-oxopropan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 102050218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).