tert-butyl 4-[[(2Z,3E)-2-ethylidene-3-methylhexa-3,5-dienoyl]amino]-3,3-difluoropiperidine-1-carboxylate;ethane

C21H34F2N2O3 — CID 170599701

IUPACtert-butyl 4-[[(2Z,3E)-2-ethylidene-3-methylhexa-3,5-dienoyl]amino]-3,3-difluoropiperidine-1-carboxylate;ethane
SMILESC=C/C=C(C)/C(=C/C)C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1(F)F.CC
InChIInChI=1S/C19H28F2N2O3.C2H6/c1-7-9-13(3)14(8-2)16(24)22-15-10-11-23(12-19(15,20)21)17(25)26-18(4,5)6;1-2/h7-9,15H,1,10-12H2,2-6H3,(H,22,24);1-2H3/b13-9+,14-8-;
InChIKeyMBPXREPWRZUESG-WKHXIRJZSA-N
MW400.51 g/mol
LogP4.85
Rot. Bonds4

About tert-butyl 4-[[(2Z,3E)-2-ethylidene-3-methylhexa-3,5-dienoyl]amino]-3,3-difluoropiperidine-1-carboxylate;ethane

tert-butyl 4-[[(2Z,3E)-2-ethylidene-3-methylhexa-3,5-dienoyl]amino]-3,3-difluoropiperidine-1-carboxylate;ethane (PubChem CID 170599701) has the molecular formula C21H34F2N2O3 and a molecular weight of 400.51 g/mol. Its IUPAC name is tert-butyl 4-[[(2Z,3E)-2-ethylidene-3-methylhexa-3,5-dienoyl]amino]-3,3-difluoropiperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[[(2Z,3E)-2-ethylidene-3-methylhexa-3,5-dienoyl]amino]-3,3-difluoropiperidine-1-carboxylate;ethane
PubChem CID170599701
Molecular FormulaC21H34F2N2O3
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Nametert-butyl 4-[[(2Z,3E)-2-ethylidene-3-methylhexa-3,5-dienoyl]amino]-3,3-difluoropiperidine-1-carboxylate;ethane
SMILESC=C/C=C(C)/C(=C/C)C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1(F)F.CC
InChIInChI=1S/C19H28F2N2O3.C2H6/c1-7-9-13(3)14(8-2)16(24)22-15-10-11-23(12-19(15,20)21)17(25)26-18(4,5)6;1-2/h7-9,15H,1,10-12H2,2-6H3,(H,22,24);1-2H3/b13-9+,14-8-;
InChIKeyMBPXREPWRZUESG-WKHXIRJZSA-N
XLogP4.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2Z,3E)-2-ethylidene-3-methylhexa-3,5-dienoyl]amino]-3,3-difluoropiperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[[(2Z,3E)-2-ethylidene-3-methylhexa-3,5-dienoyl]amino]-3,3-difluoropiperidine-1-carboxylate;ethane (CID 170599701) is tert-butyl 4-[[(2Z,3E)-2-ethylidene-3-methylhexa-3,5-dienoyl]amino]-3,3-difluoropiperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[[(2Z,3E)-2-ethylidene-3-methylhexa-3,5-dienoyl]amino]-3,3-difluoropiperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[[(2Z,3E)-2-ethylidene-3-methylhexa-3,5-dienoyl]amino]-3,3-difluoropiperidine-1-carboxylate;ethane is C=C/C=C(C)/C(=C/C)C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1(F)F.CC.
What is the InChIKey of tert-butyl 4-[[(2Z,3E)-2-ethylidene-3-methylhexa-3,5-dienoyl]amino]-3,3-difluoropiperidine-1-carboxylate;ethane?
The InChIKey is MBPXREPWRZUESG-WKHXIRJZSA-N. The full InChI is InChI=1S/C19H28F2N2O3.C2H6/c1-7-9-13(3)14(8-2)16(24)22-15-10-11-23(12-19(15,20)21)17(25)26-18(4,5)6;1-2/h7-9,15H,1,10-12H2,2-6H3,(H,22,24);1-2H3/b13-9+,14-8-;.
What are the key properties of tert-butyl 4-[[(2Z,3E)-2-ethylidene-3-methylhexa-3,5-dienoyl]amino]-3,3-difluoropiperidine-1-carboxylate;ethane?
tert-butyl 4-[[(2Z,3E)-2-ethylidene-3-methylhexa-3,5-dienoyl]amino]-3,3-difluoropiperidine-1-carboxylate;ethane has a molecular weight of 400.51 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2Z,3E)-2-ethylidene-3-methylhexa-3,5-dienoyl]amino]-3,3-difluoropiperidine-1-carboxylate;ethane is sourced from PubChem (CID 170599701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).