tert-butyl 4-[(E)-3-oxo-3-(7-oxo-3,4-dihydro-2H-azepin-1-yl)prop-1-enyl]piperidine-1-carboxylate

C19H28N2O4 — CID 138670198

IUPACtert-butyl 4-[(E)-3-oxo-3-(7-oxo-3,4-dihydro-2H-azepin-1-yl)prop-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/C(=O)N2CCCC=CC2=O)CC1
InChIInChI=1S/C19H28N2O4/c1-19(2,3)25-18(24)20-13-10-15(11-14-20)8-9-17(23)21-12-6-4-5-7-16(21)22/h5,7-9,15H,4,6,10-14H2,1-3H3/b9-8+
InChIKeyMXDVQUJXDRTNDP-CMDGGOBGSA-N
MW348.44 g/mol
LogP2.89
Rot. Bonds2

About tert-butyl 4-[(E)-3-oxo-3-(7-oxo-3,4-dihydro-2H-azepin-1-yl)prop-1-enyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-3-oxo-3-(7-oxo-3,4-dihydro-2H-azepin-1-yl)prop-1-enyl]piperidine-1-carboxylate (PubChem CID 138670198) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-oxo-3-(7-oxo-3,4-dihydro-2H-azepin-1-yl)prop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-oxo-3-(7-oxo-3,4-dihydro-2H-azepin-1-yl)prop-1-enyl]piperidine-1-carboxylate
PubChem CID138670198
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Nametert-butyl 4-[(E)-3-oxo-3-(7-oxo-3,4-dihydro-2H-azepin-1-yl)prop-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/C(=O)N2CCCC=CC2=O)CC1
InChIInChI=1S/C19H28N2O4/c1-19(2,3)25-18(24)20-13-10-15(11-14-20)8-9-17(23)21-12-6-4-5-7-16(21)22/h5,7-9,15H,4,6,10-14H2,1-3H3/b9-8+
InChIKeyMXDVQUJXDRTNDP-CMDGGOBGSA-N
XLogP2.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-oxo-3-(7-oxo-3,4-dihydro-2H-azepin-1-yl)prop-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-oxo-3-(7-oxo-3,4-dihydro-2H-azepin-1-yl)prop-1-enyl]piperidine-1-carboxylate (CID 138670198) is tert-butyl 4-[(E)-3-oxo-3-(7-oxo-3,4-dihydro-2H-azepin-1-yl)prop-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-oxo-3-(7-oxo-3,4-dihydro-2H-azepin-1-yl)prop-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-oxo-3-(7-oxo-3,4-dihydro-2H-azepin-1-yl)prop-1-enyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/C=C/C(=O)N2CCCC=CC2=O)CC1.
What is the InChIKey of tert-butyl 4-[(E)-3-oxo-3-(7-oxo-3,4-dihydro-2H-azepin-1-yl)prop-1-enyl]piperidine-1-carboxylate?
The InChIKey is MXDVQUJXDRTNDP-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-19(2,3)25-18(24)20-13-10-15(11-14-20)8-9-17(23)21-12-6-4-5-7-16(21)22/h5,7-9,15H,4,6,10-14H2,1-3H3/b9-8+.
What are the key properties of tert-butyl 4-[(E)-3-oxo-3-(7-oxo-3,4-dihydro-2H-azepin-1-yl)prop-1-enyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-3-oxo-3-(7-oxo-3,4-dihydro-2H-azepin-1-yl)prop-1-enyl]piperidine-1-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3-oxo-3-(7-oxo-3,4-dihydro-2H-azepin-1-yl)prop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 138670198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).