tert-butyl 3-[2-[3-(4-nitrophenyl)prop-2-enoylamino]ethyl]piperidine-1-carboxylate

C21H29N3O5 — CID 72689174

IUPACtert-butyl 3-[2-[3-(4-nitrophenyl)prop-2-enoylamino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCNC(=O)C=Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C21H29N3O5/c1-21(2,3)29-20(26)23-14-4-5-17(15-23)12-13-22-19(25)11-8-16-6-9-18(10-7-16)24(27)28/h6-11,17H,4-5,12-15H2,1-3H3,(H,22,25)
InChIKeyOZFZYOFOLVYILA-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.76
Rot. Bonds6

About tert-butyl 3-[2-[3-(4-nitrophenyl)prop-2-enoylamino]ethyl]piperidine-1-carboxylate

tert-butyl 3-[2-[3-(4-nitrophenyl)prop-2-enoylamino]ethyl]piperidine-1-carboxylate (PubChem CID 72689174) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-(4-nitrophenyl)prop-2-enoylamino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[3-(4-nitrophenyl)prop-2-enoylamino]ethyl]piperidine-1-carboxylate
PubChem CID72689174
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Nametert-butyl 3-[2-[3-(4-nitrophenyl)prop-2-enoylamino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCNC(=O)C=Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C21H29N3O5/c1-21(2,3)29-20(26)23-14-4-5-17(15-23)12-13-22-19(25)11-8-16-6-9-18(10-7-16)24(27)28/h6-11,17H,4-5,12-15H2,1-3H3,(H,22,25)
InChIKeyOZFZYOFOLVYILA-UHFFFAOYSA-N
XLogP3.76
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 3-[[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carboxylate
CID 60621875
(E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 94101564
tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
CID 124908108
tert-butyl (3R)-3-[2-(cyclopropylamino)ethyl]piperidine-1-carboxylate
CID 97172112
(E)-3-(4-nitrophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]prop-2-enamide
CID 104971706
tert-butyl (3R)-3-[2-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]ethyl]piperidine-1-carboxylate
CID 98214480
tert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97172558
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631132
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045
tert-butyl 3-[2-(5,5-dimethylhexan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 114279953

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-(4-nitrophenyl)prop-2-enoylamino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[3-(4-nitrophenyl)prop-2-enoylamino]ethyl]piperidine-1-carboxylate (CID 72689174) is tert-butyl 3-[2-[3-(4-nitrophenyl)prop-2-enoylamino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[3-(4-nitrophenyl)prop-2-enoylamino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[3-(4-nitrophenyl)prop-2-enoylamino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CCNC(=O)C=Cc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of tert-butyl 3-[2-[3-(4-nitrophenyl)prop-2-enoylamino]ethyl]piperidine-1-carboxylate?
The InChIKey is OZFZYOFOLVYILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-21(2,3)29-20(26)23-14-4-5-17(15-23)12-13-22-19(25)11-8-16-6-9-18(10-7-16)24(27)28/h6-11,17H,4-5,12-15H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl 3-[2-[3-(4-nitrophenyl)prop-2-enoylamino]ethyl]piperidine-1-carboxylate?
tert-butyl 3-[2-[3-(4-nitrophenyl)prop-2-enoylamino]ethyl]piperidine-1-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[3-(4-nitrophenyl)prop-2-enoylamino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 72689174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).