tert-butyl 3-[(E)-2-nitroethenyl]piperidine-1-carboxylate

C12H20N2O4 — CID 156595712

IUPACtert-butyl 3-[(E)-2-nitroethenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(/C=C/[N+](=O)[O-])C1
InChIInChI=1S/C12H20N2O4/c1-12(2,3)18-11(15)13-7-4-5-10(9-13)6-8-14(16)17/h6,8,10H,4-5,7,9H2,1-3H3/b8-6+
InChIKeyIEWSHPFMIMUZSI-SOFGYWHQSA-N
MW256.30 g/mol
LogP2.42
Rot. Bonds2

About tert-butyl 3-[(E)-2-nitroethenyl]piperidine-1-carboxylate

tert-butyl 3-[(E)-2-nitroethenyl]piperidine-1-carboxylate (PubChem CID 156595712) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is tert-butyl 3-[(E)-2-nitroethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-2-nitroethenyl]piperidine-1-carboxylate
PubChem CID156595712
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Nametert-butyl 3-[(E)-2-nitroethenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(/C=C/[N+](=O)[O-])C1
InChIInChI=1S/C12H20N2O4/c1-12(2,3)18-11(15)13-7-4-5-10(9-13)6-8-14(16)17/h6,8,10H,4-5,7,9H2,1-3H3/b8-6+
InChIKeyIEWSHPFMIMUZSI-SOFGYWHQSA-N
XLogP2.42
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.42
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 (3S)-3-(2-methoxyethenyl)piperidine-1-carboxylate
CID 164591882
(E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid
CID 95386838
tert-butyl 3-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 170876820
tert-butyl 3-[(E)-4-aminobut-1-enyl]piperidine-1-carboxylate
CID 126844516
(2Z,4E)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]penta-2,4-dienoic acid
CID 115051751
tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate
CID 86615128
tert-butyl 3-aminopiperidine-1-carboxylate;dihydrochloride
CID 155920291
tert-butyl (3S)-3-nitropyrrolidine-1-carboxylate
CID 86330645
tert-butyl 3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 68596422
tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate;iodozinc(1+)
CID 134128822
tert-butyl 3-[3-(4-phenylphenyl)prop-1-enyl]piperidine-1-carboxylate
CID 155930005
zinc tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate
CID 152945495

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-2-nitroethenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-2-nitroethenyl]piperidine-1-carboxylate (CID 156595712) is tert-butyl 3-[(E)-2-nitroethenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-2-nitroethenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-2-nitroethenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(/C=C/[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl 3-[(E)-2-nitroethenyl]piperidine-1-carboxylate?
The InChIKey is IEWSHPFMIMUZSI-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-12(2,3)18-11(15)13-7-4-5-10(9-13)6-8-14(16)17/h6,8,10H,4-5,7,9H2,1-3H3/b8-6+.
What are the key properties of tert-butyl 3-[(E)-2-nitroethenyl]piperidine-1-carboxylate?
tert-butyl 3-[(E)-2-nitroethenyl]piperidine-1-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-2-nitroethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 156595712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).