ethyl 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate

C16H25N3O3 — CID 108837793

IUPACethyl 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C=C(/C#N)C(=O)NC(C)(C)C)C1
InChIInChI=1S/C16H25N3O3/c1-5-22-15(21)12-7-6-8-19(10-12)11-13(9-17)14(20)18-16(2,3)4/h11-12H,5-8,10H2,1-4H3,(H,18,20)/b13-11-
InChIKeyORRUKCANWJUNNK-QBFSEMIESA-N
MW307.39 g/mol
LogP1.58
Rot. Bonds4

About ethyl 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate

ethyl 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate (PubChem CID 108837793) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
PubChem CID108837793
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nameethyl 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C=C(/C#N)C(=O)NC(C)(C)C)C1
InChIInChI=1S/C16H25N3O3/c1-5-22-15(21)12-7-6-8-19(10-12)11-13(9-17)14(20)18-16(2,3)4/h11-12H,5-8,10H2,1-4H3,(H,18,20)/b13-11-
InChIKeyORRUKCANWJUNNK-QBFSEMIESA-N
XLogP1.58
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108835555
2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]acetic acid
CID 108844079
2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845571
ethyl 1-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]piperidine-3-carboxylate
CID 108851166
ethyl 1-[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108856378
ethyl 1-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108850047
ethyl 1-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]piperidine-3-carboxylate
CID 108841883
ethyl 1-[(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108858243
ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108854395
ethyl 1-[2-(cyanomethylamino)-2-oxoacetyl]piperidine-3-carboxylate
CID 43316014
ethyl (3R)-1-methylpiperidine-3-carboxylate
CID 736036
ethyl (3S)-1-hydroxypiperidine-3-carboxylate
CID 142359331

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate (CID 108837793) is ethyl 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(/C=C(/C#N)C(=O)NC(C)(C)C)C1.
What is the InChIKey of ethyl 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate?
The InChIKey is ORRUKCANWJUNNK-QBFSEMIESA-N. The full InChI is InChI=1S/C16H25N3O3/c1-5-22-15(21)12-7-6-8-19(10-12)11-13(9-17)14(20)18-16(2,3)4/h11-12H,5-8,10H2,1-4H3,(H,18,20)/b13-11-.
What are the key properties of ethyl 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate?
ethyl 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate is sourced from PubChem (CID 108837793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).