tert-butyl 3-[(3-fluoro-4-methylphenyl)-hydroxymethyl]morpholine-4-carboxylate

C17H24FNO4 — CID 107128657

IUPACtert-butyl 3-[(3-fluoro-4-methylphenyl)-hydroxymethyl]morpholine-4-carboxylate
SMILESCc1ccc(C(O)C2COCCN2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C17H24FNO4/c1-11-5-6-12(9-13(11)18)15(20)14-10-22-8-7-19(14)16(21)23-17(2,3)4/h5-6,9,14-15,20H,7-8,10H2,1-4H3
InChIKeyISNCPNFYIUQGBQ-UHFFFAOYSA-N
MW325.38 g/mol
LogP2.80
Rot. Bonds2

About tert-butyl 3-[(3-fluoro-4-methylphenyl)-hydroxymethyl]morpholine-4-carboxylate

tert-butyl 3-[(3-fluoro-4-methylphenyl)-hydroxymethyl]morpholine-4-carboxylate (PubChem CID 107128657) has the molecular formula C17H24FNO4 and a molecular weight of 325.38 g/mol. Its IUPAC name is tert-butyl 3-[(3-fluoro-4-methylphenyl)-hydroxymethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-fluoro-4-methylphenyl)-hydroxymethyl]morpholine-4-carboxylate
PubChem CID107128657
Molecular FormulaC17H24FNO4
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Nametert-butyl 3-[(3-fluoro-4-methylphenyl)-hydroxymethyl]morpholine-4-carboxylate
SMILESCc1ccc(C(O)C2COCCN2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C17H24FNO4/c1-11-5-6-12(9-13(11)18)15(20)14-10-22-8-7-19(14)16(21)23-17(2,3)4/h5-6,9,14-15,20H,7-8,10H2,1-4H3
InChIKeyISNCPNFYIUQGBQ-UHFFFAOYSA-N
XLogP2.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(3,4-difluorophenyl)-hydroxymethyl]morpholine-4-carboxylate
CID 103554175
(2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid
CID 66845289
tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 76821897
tert-butyl 3-[(2-ethoxy-3-fluoro-4-pyridinyl)-hydroxymethyl]morpholine-4-carboxylate
CID 114270358
tert-butyl 3-[hydroxy(pyrazin-2-yl)methyl]morpholine-4-carboxylate
CID 103554275
tert-butyl 3-[1-amino-2-(4-methylphenyl)ethyl]morpholine-4-carboxylate
CID 103554425
tert-butyl 3-(4-fluoro-2-methylbenzoyl)morpholine-4-carboxylate
CID 103554020
tert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate
CID 103553945
tert-butyl 4-[2-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]piperidine-1-carboxylate
CID 178149670
tert-butyl 3-[1-amino-2-(4-chlorophenyl)ethyl]morpholine-4-carboxylate
CID 103554529
tert-butyl 3-[amino-(3-ethylphenyl)methyl]morpholine-4-carboxylate
CID 103554420
ditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate
CID 90100009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-fluoro-4-methylphenyl)-hydroxymethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[(3-fluoro-4-methylphenyl)-hydroxymethyl]morpholine-4-carboxylate (CID 107128657) is tert-butyl 3-[(3-fluoro-4-methylphenyl)-hydroxymethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-fluoro-4-methylphenyl)-hydroxymethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-fluoro-4-methylphenyl)-hydroxymethyl]morpholine-4-carboxylate is Cc1ccc(C(O)C2COCCN2C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl 3-[(3-fluoro-4-methylphenyl)-hydroxymethyl]morpholine-4-carboxylate?
The InChIKey is ISNCPNFYIUQGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO4/c1-11-5-6-12(9-13(11)18)15(20)14-10-22-8-7-19(14)16(21)23-17(2,3)4/h5-6,9,14-15,20H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-fluoro-4-methylphenyl)-hydroxymethyl]morpholine-4-carboxylate?
tert-butyl 3-[(3-fluoro-4-methylphenyl)-hydroxymethyl]morpholine-4-carboxylate has a molecular weight of 325.38 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-fluoro-4-methylphenyl)-hydroxymethyl]morpholine-4-carboxylate is sourced from PubChem (CID 107128657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).