tert-butyl 2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]morpholine-4-carboxylate

C19H24FN3O5 — CID 166405282

IUPACtert-butyl 2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]morpholine-4-carboxylate
SMILESC=CC(=O)Nc1cc(NC(=O)C2CN(C(=O)OC(C)(C)C)CCO2)ccc1F
InChIInChI=1S/C19H24FN3O5/c1-5-16(24)22-14-10-12(6-7-13(14)20)21-17(25)15-11-23(8-9-27-15)18(26)28-19(2,3)4/h5-7,10,15H,1,8-9,11H2,2-4H3,(H,21,25)(H,22,24)
InChIKeyHKRXCUZDJJEGQW-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.52
Rot. Bonds4

About tert-butyl 2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]morpholine-4-carboxylate

tert-butyl 2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]morpholine-4-carboxylate (PubChem CID 166405282) has the molecular formula C19H24FN3O5 and a molecular weight of 393.42 g/mol. Its IUPAC name is tert-butyl 2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]morpholine-4-carboxylate
PubChem CID166405282
Molecular FormulaC19H24FN3O5
Molecular Weight393.42 g/mol
Exact Mass393.17
IUPAC Nametert-butyl 2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]morpholine-4-carboxylate
SMILESC=CC(=O)Nc1cc(NC(=O)C2CN(C(=O)OC(C)(C)C)CCO2)ccc1F
InChIInChI=1S/C19H24FN3O5/c1-5-16(24)22-14-10-12(6-7-13(14)20)21-17(25)15-11-23(8-9-27-15)18(26)28-19(2,3)4/h5-7,10,15H,1,8-9,11H2,2-4H3,(H,21,25)(H,22,24)
InChIKeyHKRXCUZDJJEGQW-UHFFFAOYSA-N
XLogP2.52
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(3-fluoro-4-methylphenyl)carbamoyl]morpholine-4-carboxylate
CID 153400231
tert-butyl (2R)-2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate
CID 166404912
tert-butyl (2R)-2-[(4-cyano-2,5-difluorophenyl)carbamoyl]morpholine-4-carboxylate
CID 130221249
tert-butyl 2-(cyclopropylcarbamoyl)morpholine-4-carboxylate
CID 59494690
tert-butyl (2R)-2-[(3-amino-5-fluoro-2-pyridinyl)carbamoyl]morpholine-4-carboxylate
CID 138710378
tert-butyl 2-(3-fluorobenzoyl)morpholine-4-carboxylate
CID 68598494
(2S)-4-prop-2-enoyl-N-(4-pyridin-4-ylphenyl)morpholine-2-carboxamide
CID 172889899
tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfinylpiperazine-1-carboxylate
CID 123405182
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylate
CID 35549476
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141
tert-butyl 2-(4-fluoro-3-hydroxyphenyl)morpholine-4-carboxylate
CID 171653389

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]morpholine-4-carboxylate (CID 166405282) is tert-butyl 2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]morpholine-4-carboxylate is C=CC(=O)Nc1cc(NC(=O)C2CN(C(=O)OC(C)(C)C)CCO2)ccc1F.
What is the InChIKey of tert-butyl 2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]morpholine-4-carboxylate?
The InChIKey is HKRXCUZDJJEGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O5/c1-5-16(24)22-14-10-12(6-7-13(14)20)21-17(25)15-11-23(8-9-27-15)18(26)28-19(2,3)4/h5-7,10,15H,1,8-9,11H2,2-4H3,(H,21,25)(H,22,24).
What are the key properties of tert-butyl 2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]morpholine-4-carboxylate?
tert-butyl 2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]morpholine-4-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 166405282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).