tert-butyl 3-[(3,4-difluorophenyl)-hydroxymethyl]morpholine-4-carboxylate

C16H21F2NO4 — CID 103554175

IUPACtert-butyl 3-[(3,4-difluorophenyl)-hydroxymethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H21F2NO4/c1-16(2,3)23-15(21)19-6-7-22-9-13(19)14(20)10-4-5-11(17)12(18)8-10/h4-5,8,13-14,20H,6-7,9H2,1-3H3
InChIKeyLUKFIYMGOBNILP-UHFFFAOYSA-N
MW329.34 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl 3-[(3,4-difluorophenyl)-hydroxymethyl]morpholine-4-carboxylate

tert-butyl 3-[(3,4-difluorophenyl)-hydroxymethyl]morpholine-4-carboxylate (PubChem CID 103554175) has the molecular formula C16H21F2NO4 and a molecular weight of 329.34 g/mol. Its IUPAC name is tert-butyl 3-[(3,4-difluorophenyl)-hydroxymethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3,4-difluorophenyl)-hydroxymethyl]morpholine-4-carboxylate
PubChem CID103554175
Molecular FormulaC16H21F2NO4
Molecular Weight329.34 g/mol
Exact Mass329.14
IUPAC Nametert-butyl 3-[(3,4-difluorophenyl)-hydroxymethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H21F2NO4/c1-16(2,3)23-15(21)19-6-7-22-9-13(19)14(20)10-4-5-11(17)12(18)8-10/h4-5,8,13-14,20H,6-7,9H2,1-3H3
InChIKeyLUKFIYMGOBNILP-UHFFFAOYSA-N
XLogP2.63
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(3-fluoro-4-methylphenyl)-hydroxymethyl]morpholine-4-carboxylate
CID 107128657
(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-(3,5-difluorobenzoyl)morpholine-4-carboxylate
CID 103553945
tert-butyl 3-[hydroxy(pyrazin-2-yl)methyl]morpholine-4-carboxylate
CID 103554275
tert-butyl 3-[1-amino-2-(4-chlorophenyl)ethyl]morpholine-4-carboxylate
CID 103554529
tert-butyl 3-(4-fluoro-2-methylbenzoyl)morpholine-4-carboxylate
CID 103554020
tert-butyl (3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]-formyloxymethyl]morpholine-4-carboxylate
CID 87209521
tert-butyl 3-(2,5-difluoropyridine-4-carbonyl)morpholine-4-carboxylate
CID 146014037
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-[(3,4-difluorophenyl)-hydroxymethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[(3,4-difluorophenyl)-hydroxymethyl]morpholine-4-carboxylate (CID 103554175) is tert-butyl 3-[(3,4-difluorophenyl)-hydroxymethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3,4-difluorophenyl)-hydroxymethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[(3,4-difluorophenyl)-hydroxymethyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC1C(O)c1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl 3-[(3,4-difluorophenyl)-hydroxymethyl]morpholine-4-carboxylate?
The InChIKey is LUKFIYMGOBNILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO4/c1-16(2,3)23-15(21)19-6-7-22-9-13(19)14(20)10-4-5-11(17)12(18)8-10/h4-5,8,13-14,20H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 3-[(3,4-difluorophenyl)-hydroxymethyl]morpholine-4-carboxylate?
tert-butyl 3-[(3,4-difluorophenyl)-hydroxymethyl]morpholine-4-carboxylate has a molecular weight of 329.34 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3,4-difluorophenyl)-hydroxymethyl]morpholine-4-carboxylate is sourced from PubChem (CID 103554175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).