tert-butyl 3-(4-fluoro-2-methylbenzoyl)morpholine-4-carboxylate

C17H22FNO4 — CID 103554020

IUPACtert-butyl 3-(4-fluoro-2-methylbenzoyl)morpholine-4-carboxylate
SMILESCc1cc(F)ccc1C(=O)C1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO4/c1-11-9-12(18)5-6-13(11)15(20)14-10-22-8-7-19(14)16(21)23-17(2,3)4/h5-6,9,14H,7-8,10H2,1-4H3
InChIKeyMIBHDYGLRVBMOG-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.95
Rot. Bonds2

About tert-butyl 3-(4-fluoro-2-methylbenzoyl)morpholine-4-carboxylate

tert-butyl 3-(4-fluoro-2-methylbenzoyl)morpholine-4-carboxylate (PubChem CID 103554020) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is tert-butyl 3-(4-fluoro-2-methylbenzoyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluoro-2-methylbenzoyl)morpholine-4-carboxylate
PubChem CID103554020
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Nametert-butyl 3-(4-fluoro-2-methylbenzoyl)morpholine-4-carboxylate
SMILESCc1cc(F)ccc1C(=O)C1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO4/c1-11-9-12(18)5-6-13(11)15(20)14-10-22-8-7-19(14)16(21)23-17(2,3)4/h5-6,9,14H,7-8,10H2,1-4H3
InChIKeyMIBHDYGLRVBMOG-UHFFFAOYSA-N
XLogP2.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluoro-2-methylbenzoyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluoro-2-methylbenzoyl)morpholine-4-carboxylate (CID 103554020) is tert-butyl 3-(4-fluoro-2-methylbenzoyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluoro-2-methylbenzoyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluoro-2-methylbenzoyl)morpholine-4-carboxylate is Cc1cc(F)ccc1C(=O)C1COCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(4-fluoro-2-methylbenzoyl)morpholine-4-carboxylate?
The InChIKey is MIBHDYGLRVBMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-11-9-12(18)5-6-13(11)15(20)14-10-22-8-7-19(14)16(21)23-17(2,3)4/h5-6,9,14H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 3-(4-fluoro-2-methylbenzoyl)morpholine-4-carboxylate?
tert-butyl 3-(4-fluoro-2-methylbenzoyl)morpholine-4-carboxylate has a molecular weight of 323.36 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluoro-2-methylbenzoyl)morpholine-4-carboxylate is sourced from PubChem (CID 103554020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).