tert-butyl 4-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate

C21H27N5O6 — CID 108852859

IUPACtert-butyl 4-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H27N5O6/c1-21(2,3)32-20(28)25-9-7-15(8-10-25)23-13-14(12-22)19(27)24-17-6-5-16(26(29)30)11-18(17)31-4/h5-6,11,13,15,23H,7-10H2,1-4H3,(H,24,27)/b14-13-
InChIKeyUXGPNWSUDDJIBY-YPKPFQOOSA-N
MW445.48 g/mol
LogP2.94
Rot. Bonds6

About tert-butyl 4-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate (PubChem CID 108852859) has the molecular formula C21H27N5O6 and a molecular weight of 445.48 g/mol. Its IUPAC name is tert-butyl 4-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
PubChem CID108852859
Molecular FormulaC21H27N5O6
Molecular Weight445.48 g/mol
Exact Mass445.20
IUPAC Nametert-butyl 4-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H27N5O6/c1-21(2,3)32-20(28)25-9-7-15(8-10-25)23-13-14(12-22)19(27)24-17-6-5-16(26(29)30)11-18(17)31-4/h5-6,11,13,15,23H,7-10H2,1-4H3,(H,24,27)/b14-13-
InChIKeyUXGPNWSUDDJIBY-YPKPFQOOSA-N
XLogP2.94
TPSA146.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide
CID 108852641
tert-butyl 4-[[(Z)-2-cyano-3-oxo-3-(2-phenylsulfanylanilino)prop-1-enyl]amino]piperidine-1-carboxylate
CID 108857335
ethyl 4-[[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108821167
(Z)-2-cyano-3-(cyclopropylamino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821163
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852606
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108852658
(Z)-2-cyano-3-(3,4-dimethylanilino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852659
(Z)-2-cyano-3-(3-hydroxypropylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852668
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108852574
(Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852679
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108826587
(Z)-3-(3-acetylanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852599

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate (CID 108852859) is tert-butyl 4-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate is COc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?
The InChIKey is UXGPNWSUDDJIBY-YPKPFQOOSA-N. The full InChI is InChI=1S/C21H27N5O6/c1-21(2,3)32-20(28)25-9-7-15(8-10-25)23-13-14(12-22)19(27)24-17-6-5-16(26(29)30)11-18(17)31-4/h5-6,11,13,15,23H,7-10H2,1-4H3,(H,24,27)/b14-13-.
What are the key properties of tert-butyl 4-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate has a molecular weight of 445.48 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108852859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).