tert-butyl N-[[(2S)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate

C23H26F3N3O6 — CID 167194519

IUPACtert-butyl N-[[(2S)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CN(c2c([N+](=O)[O-])ccc(Oc3ccccc3)c2C(F)(F)F)CCO1
InChIInChI=1S/C23H26F3N3O6/c1-22(2,3)35-21(30)27-13-16-14-28(11-12-33-16)20-17(29(31)32)9-10-18(19(20)23(24,25)26)34-15-7-5-4-6-8-15/h4-10,16H,11-14H2,1-3H3,(H,27,30)/t16-/m0/s1
InChIKeyCHHFNPNVMOFWQA-INIZCTEOSA-N
MW497.47 g/mol
LogP5.14
Rot. Bonds6

About tert-butyl N-[[(2S)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate

tert-butyl N-[[(2S)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate (PubChem CID 167194519) has the molecular formula C23H26F3N3O6 and a molecular weight of 497.47 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate
PubChem CID167194519
Molecular FormulaC23H26F3N3O6
Molecular Weight497.47 g/mol
Exact Mass497.18
IUPAC Nametert-butyl N-[[(2S)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CN(c2c([N+](=O)[O-])ccc(Oc3ccccc3)c2C(F)(F)F)CCO1
InChIInChI=1S/C23H26F3N3O6/c1-22(2,3)35-21(30)27-13-16-14-28(11-12-33-16)20-17(29(31)32)9-10-18(19(20)23(24,25)26)34-15-7-5-4-6-8-15/h4-10,16H,11-14H2,1-3H3,(H,27,30)/t16-/m0/s1
InChIKeyCHHFNPNVMOFWQA-INIZCTEOSA-N
XLogP5.14
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-[[(2R)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate
CID 167194383
tert-butyl 3-[(2R)-4-(2-methyl-6-nitro-3-phenoxyphenyl)morpholin-2-yl]propanoate
CID 167544326
tert-butyl N-[[(3R)-3-fluoro-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
CID 163381511
(8R,8aS)-2-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol
CID 167171094
tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate
CID 167597465
tert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate
CID 167658736
tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate
CID 70649818
tert-butyl N-[[(2R)-1-[2-fluoro-3-(2-fluorophenoxy)-6-nitrophenyl]pyrrolidin-2-yl]methyl]carbamate
CID 165374431
(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholine-4-carboxylic acid
CID 68684608
N-[[(3S)-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 163381516
tert-butyl N-[[4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methyl]carbamate
CID 59447938
methyl 2-[4-(2-methyl-6-nitrophenyl)morpholin-2-yl]acetate
CID 79764686

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate (CID 167194519) is tert-butyl N-[[(2S)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CN(c2c([N+](=O)[O-])ccc(Oc3ccccc3)c2C(F)(F)F)CCO1.
What is the InChIKey of tert-butyl N-[[(2S)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate?
The InChIKey is CHHFNPNVMOFWQA-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26F3N3O6/c1-22(2,3)35-21(30)27-13-16-14-28(11-12-33-16)20-17(29(31)32)9-10-18(19(20)23(24,25)26)34-15-7-5-4-6-8-15/h4-10,16H,11-14H2,1-3H3,(H,27,30)/t16-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate?
tert-butyl N-[[(2S)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate has a molecular weight of 497.47 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate is sourced from PubChem (CID 167194519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).