tert-butyl 2-[4-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]morpholine-4-carboxylate

C24H33N3O5 — CID 166412694

IUPACtert-butyl 2-[4-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]morpholine-4-carboxylate
SMILESC=CC(=O)N1CCC(C(=O)Nc2ccc(C3CN(C(=O)OC(C)(C)C)CCO3)cc2)CC1
InChIInChI=1S/C24H33N3O5/c1-5-21(28)26-12-10-18(11-13-26)22(29)25-19-8-6-17(7-9-19)20-16-27(14-15-31-20)23(30)32-24(2,3)4/h5-9,18,20H,1,10-16H2,2-4H3,(H,25,29)
InChIKeyIYUYPRDECGQWIK-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.36
Rot. Bonds4

About tert-butyl 2-[4-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]morpholine-4-carboxylate

tert-butyl 2-[4-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]morpholine-4-carboxylate (PubChem CID 166412694) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is tert-butyl 2-[4-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]morpholine-4-carboxylate
PubChem CID166412694
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Nametert-butyl 2-[4-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]morpholine-4-carboxylate
SMILESC=CC(=O)N1CCC(C(=O)Nc2ccc(C3CN(C(=O)OC(C)(C)C)CCO3)cc2)CC1
InChIInChI=1S/C24H33N3O5/c1-5-21(28)26-12-10-18(11-13-26)22(29)25-19-8-6-17(7-9-19)20-16-27(14-15-31-20)23(30)32-24(2,3)4/h5-9,18,20H,1,10-16H2,2-4H3,(H,25,29)
InChIKeyIYUYPRDECGQWIK-UHFFFAOYSA-N
XLogP3.36
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[4-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[4-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]morpholine-4-carboxylate (CID 166412694) is tert-butyl 2-[4-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]morpholine-4-carboxylate is C=CC(=O)N1CCC(C(=O)Nc2ccc(C3CN(C(=O)OC(C)(C)C)CCO3)cc2)CC1.
What is the InChIKey of tert-butyl 2-[4-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]morpholine-4-carboxylate?
The InChIKey is IYUYPRDECGQWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-5-21(28)26-12-10-18(11-13-26)22(29)25-19-8-6-17(7-9-19)20-16-27(14-15-31-20)23(30)32-24(2,3)4/h5-9,18,20H,1,10-16H2,2-4H3,(H,25,29).
What are the key properties of tert-butyl 2-[4-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]morpholine-4-carboxylate?
tert-butyl 2-[4-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]morpholine-4-carboxylate has a molecular weight of 443.54 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]morpholine-4-carboxylate is sourced from PubChem (CID 166412694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).