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

C24H28F3N3O6 — CID 167194383

IUPACtert-butyl N-methyl-N-[[(2R)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate
SMILESCN(C[C@H]1CN(c2c([N+](=O)[O-])ccc(Oc3ccccc3)c2C(F)(F)F)CCO1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H28F3N3O6/c1-23(2,3)36-22(31)28(4)14-17-15-29(12-13-34-17)21-18(30(32)33)10-11-19(20(21)24(25,26)27)35-16-8-6-5-7-9-16/h5-11,17H,12-15H2,1-4H3/t17-/m0/s1
InChIKeyUFDBISPUIFOXEX-KRWDZBQOSA-N
MW511.50 g/mol
LogP5.48
Rot. Bonds6

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

tert-butyl N-methyl-N-[[(2R)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate (PubChem CID 167194383) has the molecular formula C24H28F3N3O6 and a molecular weight of 511.50 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[(2R)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[(2R)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate
PubChem CID167194383
Molecular FormulaC24H28F3N3O6
Molecular Weight511.50 g/mol
Exact Mass511.19
IUPAC Nametert-butyl N-methyl-N-[[(2R)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate
SMILESCN(C[C@H]1CN(c2c([N+](=O)[O-])ccc(Oc3ccccc3)c2C(F)(F)F)CCO1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H28F3N3O6/c1-23(2,3)36-22(31)28(4)14-17-15-29(12-13-34-17)21-18(30(32)33)10-11-19(20(21)24(25,26)27)35-16-8-6-5-7-9-16/h5-11,17H,12-15H2,1-4H3/t17-/m0/s1
InChIKeyUFDBISPUIFOXEX-KRWDZBQOSA-N
XLogP5.48
TPSA94.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 55.48
H-Bond Donors ≤ 50
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-[[(2S)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate
CID 167194519
tert-butyl 3-[(2R)-4-(2-methyl-6-nitro-3-phenoxyphenyl)morpholin-2-yl]propanoate
CID 167544326
(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
2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]morpholine-4-carboxylic acid
CID 175467976
tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitro-3-pyridinyl)morpholin-2-yl]methyl]carbamate
CID 156652044
tert-butyl N-[[(2R)-4-[6-amino-3-(2-fluorophenoxy)-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl]-N-methylcarbamate
CID 170244139
tert-butyl N-[[(3R)-3-fluoro-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
CID 163381511
methyl 2-[4-(2-methyl-6-nitrophenyl)morpholin-2-yl]acetate
CID 79764686
(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol
CID 167649518
tert-butyl N-ethyl-N-[1-(2-fluoro-6-nitrophenyl)piperidin-3-yl]carbamate
CID 70650845
[4-(2,3-difluoro-6-nitrophenyl)morpholin-2-yl]methanol
CID 81219753
N-[[(3S)-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 163381516

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[(2R)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[(2R)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate (CID 167194383) is tert-butyl N-methyl-N-[[(2R)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[(2R)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[(2R)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate is CN(C[C@H]1CN(c2c([N+](=O)[O-])ccc(Oc3ccccc3)c2C(F)(F)F)CCO1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[[(2R)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate?
The InChIKey is UFDBISPUIFOXEX-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28F3N3O6/c1-23(2,3)36-22(31)28(4)14-17-15-29(12-13-34-17)21-18(30(32)33)10-11-19(20(21)24(25,26)27)35-16-8-6-5-7-9-16/h5-11,17H,12-15H2,1-4H3/t17-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[[(2R)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate?
tert-butyl N-methyl-N-[[(2R)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate has a molecular weight of 511.50 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[(2R)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate is sourced from PubChem (CID 167194383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).