tert-butyl 2-[[3-chloro-4-[4-(difluoromethyl)piperidin-1-yl]phenyl]methyl]morpholine-4-carboxylate

C22H31ClF2N2O3 — CID 176912813

IUPACtert-butyl 2-[[3-chloro-4-[4-(difluoromethyl)piperidin-1-yl]phenyl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(Cc2ccc(N3CCC(C(F)F)CC3)c(Cl)c2)C1
InChIInChI=1S/C22H31ClF2N2O3/c1-22(2,3)30-21(28)27-10-11-29-17(14-27)12-15-4-5-19(18(23)13-15)26-8-6-16(7-9-26)20(24)25/h4-5,13,16-17,20H,6-12,14H2,1-3H3
InChIKeyVVKUEBCPRKTLEK-UHFFFAOYSA-N
MW444.95 g/mol
LogP5.00
Rot. Bonds4

About tert-butyl 2-[[3-chloro-4-[4-(difluoromethyl)piperidin-1-yl]phenyl]methyl]morpholine-4-carboxylate

tert-butyl 2-[[3-chloro-4-[4-(difluoromethyl)piperidin-1-yl]phenyl]methyl]morpholine-4-carboxylate (PubChem CID 176912813) has the molecular formula C22H31ClF2N2O3 and a molecular weight of 444.95 g/mol. Its IUPAC name is tert-butyl 2-[[3-chloro-4-[4-(difluoromethyl)piperidin-1-yl]phenyl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-chloro-4-[4-(difluoromethyl)piperidin-1-yl]phenyl]methyl]morpholine-4-carboxylate
PubChem CID176912813
Molecular FormulaC22H31ClF2N2O3
Molecular Weight444.95 g/mol
Exact Mass444.20
IUPAC Nametert-butyl 2-[[3-chloro-4-[4-(difluoromethyl)piperidin-1-yl]phenyl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(Cc2ccc(N3CCC(C(F)F)CC3)c(Cl)c2)C1
InChIInChI=1S/C22H31ClF2N2O3/c1-22(2,3)30-21(28)27-10-11-29-17(14-27)12-15-4-5-19(18(23)13-15)26-8-6-16(7-9-26)20(24)25/h4-5,13,16-17,20H,6-12,14H2,1-3H3
InChIKeyVVKUEBCPRKTLEK-UHFFFAOYSA-N
XLogP5.00
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.95
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[[3-chloro-4-[4-(difluoromethyl)piperidin-1-yl]phenyl]methyl]morpholine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-[[3-(hydroxymethyl)phenyl]methyl]morpholine-4-carboxylate
CID 67073062
[5-chloro-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]phenyl]boronic acid
CID 151136506
tert-butyl 2-[(2-hydroxyphenyl)methyl]morpholine-4-carboxylate
CID 77221533
tert-butyl (2R)-2-[[3-chloro-4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate
CID 67073283
tert-butyl 2-[[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate
CID 67073293
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
tert-butyl 2-[[3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate
CID 67073372
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl (2S)-2-ethylmorpholine-4-carboxylate;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione
CID 123628570
tert-butyl 2-[[2-(2-chloro-4-fluorophenoxy)-3-fluorophenyl]methyl]morpholine-4-carboxylate
CID 90946461
tert-butyl 2-(aminomethyl)morpholine-4-carboxylate
CID 19081094
tert-butyl 2-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567725

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-chloro-4-[4-(difluoromethyl)piperidin-1-yl]phenyl]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[3-chloro-4-[4-(difluoromethyl)piperidin-1-yl]phenyl]methyl]morpholine-4-carboxylate (CID 176912813) is tert-butyl 2-[[3-chloro-4-[4-(difluoromethyl)piperidin-1-yl]phenyl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-chloro-4-[4-(difluoromethyl)piperidin-1-yl]phenyl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-chloro-4-[4-(difluoromethyl)piperidin-1-yl]phenyl]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(Cc2ccc(N3CCC(C(F)F)CC3)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 2-[[3-chloro-4-[4-(difluoromethyl)piperidin-1-yl]phenyl]methyl]morpholine-4-carboxylate?
The InChIKey is VVKUEBCPRKTLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClF2N2O3/c1-22(2,3)30-21(28)27-10-11-29-17(14-27)12-15-4-5-19(18(23)13-15)26-8-6-16(7-9-26)20(24)25/h4-5,13,16-17,20H,6-12,14H2,1-3H3.
What are the key properties of tert-butyl 2-[[3-chloro-4-[4-(difluoromethyl)piperidin-1-yl]phenyl]methyl]morpholine-4-carboxylate?
tert-butyl 2-[[3-chloro-4-[4-(difluoromethyl)piperidin-1-yl]phenyl]methyl]morpholine-4-carboxylate has a molecular weight of 444.95 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-chloro-4-[4-(difluoromethyl)piperidin-1-yl]phenyl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 176912813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).