tert-butyl 2-[[4-chloro-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate

C22H32BClFNO5 — CID 170961274

IUPACtert-butyl 2-[[4-chloro-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(Cc2c(F)cc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C22H32BClFNO5/c1-20(2,3)29-19(27)26-8-9-28-15(13-26)12-16-17(10-14(24)11-18(16)25)23-30-21(4,5)22(6,7)31-23/h10-11,15H,8-9,12-13H2,1-7H3
InChIKeyCISQZECWUQMJMZ-UHFFFAOYSA-N
MW455.76 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl 2-[[4-chloro-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate

tert-butyl 2-[[4-chloro-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate (PubChem CID 170961274) has the molecular formula C22H32BClFNO5 and a molecular weight of 455.76 g/mol. Its IUPAC name is tert-butyl 2-[[4-chloro-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-chloro-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate
PubChem CID170961274
Molecular FormulaC22H32BClFNO5
Molecular Weight455.76 g/mol
Exact Mass455.20
IUPAC Nametert-butyl 2-[[4-chloro-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(Cc2c(F)cc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C22H32BClFNO5/c1-20(2,3)29-19(27)26-8-9-28-15(13-26)12-16-17(10-14(24)11-18(16)25)23-30-21(4,5)22(6,7)31-23/h10-11,15H,8-9,12-13H2,1-7H3
InChIKeyCISQZECWUQMJMZ-UHFFFAOYSA-N
XLogP3.96
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.76
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[5-chloro-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]morpholine-4-carboxylate
CID 170961507
tert-butyl 2-[[3-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate
CID 171773376
2-[[4-chloro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylic acid
CID 174211073
[5-chloro-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]phenyl]boronic acid
CID 151136506
tert-butyl 2-[[2-(2-chloro-4-fluorophenoxy)-3-fluorophenyl]methyl]morpholine-4-carboxylate
CID 90946461
tert-butyl (2R)-2-[(7-bromo-5-chloroindol-1-yl)methyl]morpholine-4-carboxylate
CID 170961643
tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate
CID 124635561
4-[7-chloro-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid
CID 175251109
tert-butyl 2-[[3-chloro-4-[4-(difluoromethyl)piperidin-1-yl]phenyl]methyl]morpholine-4-carboxylate
CID 176912813
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl 2-[(2-hydroxyphenyl)methyl]morpholine-4-carboxylate
CID 77221533
tert-butyl 3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644989

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-chloro-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[4-chloro-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate (CID 170961274) is tert-butyl 2-[[4-chloro-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-chloro-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-chloro-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(Cc2c(F)cc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of tert-butyl 2-[[4-chloro-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate?
The InChIKey is CISQZECWUQMJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BClFNO5/c1-20(2,3)29-19(27)26-8-9-28-15(13-26)12-16-17(10-14(24)11-18(16)25)23-30-21(4,5)22(6,7)31-23/h10-11,15H,8-9,12-13H2,1-7H3.
What are the key properties of tert-butyl 2-[[4-chloro-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate?
tert-butyl 2-[[4-chloro-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate has a molecular weight of 455.76 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-chloro-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 170961274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).