tert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate

C18H24N2O4 — CID 59686424

IUPACtert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H24N2O4/c1-18(2,3)24-17(21)19-12-10-14(11-13-19)8-9-15-6-4-5-7-16(15)20(22)23/h4-9,14H,10-13H2,1-3H3/b9-8+
InChIKeyOXTXJCDAXLSNFW-CMDGGOBGSA-N
MW332.40 g/mol
LogP4.26
Rot. Bonds3

About tert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate (PubChem CID 59686424) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate
PubChem CID59686424
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nametert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H24N2O4/c1-18(2,3)24-17(21)19-12-10-14(11-13-19)8-9-15-6-4-5-7-16(15)20(22)23/h4-9,14H,10-13H2,1-3H3/b9-8+
InChIKeyOXTXJCDAXLSNFW-CMDGGOBGSA-N
XLogP4.26
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

tert-butyl 4-[(E)-2-(2-fluorophenyl)ethenyl]piperidine-1-carboxylate
CID 59686411
tert-butyl 3-[[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carboxylate
CID 60621875
tert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate
CID 59686322
tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 21338815
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate
CID 118429685
tert-butyl 4-(2-pyridin-4-ylethenyl)piperidine-1-carboxylate
CID 67067068
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine
CID 89361695
tert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate
CID 67082506
tert-butyl 4-[(Z)-2-(4-methoxyphenyl)ethenyl]piperidine-1-carboxylate
CID 134385626
tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97171452

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate (CID 59686424) is tert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/C=C/c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate?
The InChIKey is OXTXJCDAXLSNFW-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-18(2,3)24-17(21)19-12-10-14(11-13-19)8-9-15-6-4-5-7-16(15)20(22)23/h4-9,14H,10-13H2,1-3H3/b9-8+.
What are the key properties of tert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 59686424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).