benzyl 2-(3,4-difluorophenyl)-2-(2-hydroxyethyl)morpholine-4-carboxylate

C20H21F2NO4 — CID 22172546

IUPACbenzyl 2-(3,4-difluorophenyl)-2-(2-hydroxyethyl)morpholine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOC(CCO)(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H21F2NO4/c21-17-7-6-16(12-18(17)22)20(8-10-24)14-23(9-11-27-20)19(25)26-13-15-4-2-1-3-5-15/h1-7,12,24H,8-11,13-14H2
InChIKeyNQCJERHMKWKTHR-UHFFFAOYSA-N
MW377.39 g/mol
LogP3.21
Rot. Bonds5

About benzyl 2-(3,4-difluorophenyl)-2-(2-hydroxyethyl)morpholine-4-carboxylate

benzyl 2-(3,4-difluorophenyl)-2-(2-hydroxyethyl)morpholine-4-carboxylate (PubChem CID 22172546) has the molecular formula C20H21F2NO4 and a molecular weight of 377.39 g/mol. Its IUPAC name is benzyl 2-(3,4-difluorophenyl)-2-(2-hydroxyethyl)morpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(3,4-difluorophenyl)-2-(2-hydroxyethyl)morpholine-4-carboxylate
PubChem CID22172546
Molecular FormulaC20H21F2NO4
Molecular Weight377.39 g/mol
Exact Mass377.14
IUPAC Namebenzyl 2-(3,4-difluorophenyl)-2-(2-hydroxyethyl)morpholine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOC(CCO)(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H21F2NO4/c21-17-7-6-16(12-18(17)22)20(8-10-24)14-23(9-11-27-20)19(25)26-13-15-4-2-1-3-5-15/h1-7,12,24H,8-11,13-14H2
InChIKeyNQCJERHMKWKTHR-UHFFFAOYSA-N
XLogP3.21
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-fluoro-2-formylmorpholine-4-carboxylate
CID 137422513
benzyl 2-hydroxy-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate
CID 155010359
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
benzyl 7-(3,4-difluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958499
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate
CID 71649497
benzyl 3-azido-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate
CID 164862659
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3,3-dimethylpiperazine-1-carboxylate
CID 51358536
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
benzyl 3-ethyl-3-hydroxypyrrolidine-1-carboxylate
CID 134177582

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3,4-difluorophenyl)-2-(2-hydroxyethyl)morpholine-4-carboxylate?
The IUPAC name of benzyl 2-(3,4-difluorophenyl)-2-(2-hydroxyethyl)morpholine-4-carboxylate (CID 22172546) is benzyl 2-(3,4-difluorophenyl)-2-(2-hydroxyethyl)morpholine-4-carboxylate.
What is the SMILES notation for benzyl 2-(3,4-difluorophenyl)-2-(2-hydroxyethyl)morpholine-4-carboxylate?
The canonical SMILES for benzyl 2-(3,4-difluorophenyl)-2-(2-hydroxyethyl)morpholine-4-carboxylate is O=C(OCc1ccccc1)N1CCOC(CCO)(c2ccc(F)c(F)c2)C1.
What is the InChIKey of benzyl 2-(3,4-difluorophenyl)-2-(2-hydroxyethyl)morpholine-4-carboxylate?
The InChIKey is NQCJERHMKWKTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO4/c21-17-7-6-16(12-18(17)22)20(8-10-24)14-23(9-11-27-20)19(25)26-13-15-4-2-1-3-5-15/h1-7,12,24H,8-11,13-14H2.
What are the key properties of benzyl 2-(3,4-difluorophenyl)-2-(2-hydroxyethyl)morpholine-4-carboxylate?
benzyl 2-(3,4-difluorophenyl)-2-(2-hydroxyethyl)morpholine-4-carboxylate has a molecular weight of 377.39 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3,4-difluorophenyl)-2-(2-hydroxyethyl)morpholine-4-carboxylate is sourced from PubChem (CID 22172546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).