tert-butyl 3-[(2R)-4-(2-methyl-6-nitro-3-phenoxyphenyl)morpholin-2-yl]propanoate

C24H30N2O6 — CID 167544326

IUPACtert-butyl 3-[(2R)-4-(2-methyl-6-nitro-3-phenoxyphenyl)morpholin-2-yl]propanoate
SMILESCc1c(Oc2ccccc2)ccc([N+](=O)[O-])c1N1CCO[C@H](CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H30N2O6/c1-17-21(31-18-8-6-5-7-9-18)12-11-20(26(28)29)23(17)25-14-15-30-19(16-25)10-13-22(27)32-24(2,3)4/h5-9,11-12,19H,10,13-16H2,1-4H3/t19-/m1/s1
InChIKeyBPBRLERYURTPNF-LJQANCHMSA-N
MW442.51 g/mol
LogP5.02
Rot. Bonds7

About tert-butyl 3-[(2R)-4-(2-methyl-6-nitro-3-phenoxyphenyl)morpholin-2-yl]propanoate

tert-butyl 3-[(2R)-4-(2-methyl-6-nitro-3-phenoxyphenyl)morpholin-2-yl]propanoate (PubChem CID 167544326) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-4-(2-methyl-6-nitro-3-phenoxyphenyl)morpholin-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2R)-4-(2-methyl-6-nitro-3-phenoxyphenyl)morpholin-2-yl]propanoate
PubChem CID167544326
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Nametert-butyl 3-[(2R)-4-(2-methyl-6-nitro-3-phenoxyphenyl)morpholin-2-yl]propanoate
SMILESCc1c(Oc2ccccc2)ccc([N+](=O)[O-])c1N1CCO[C@H](CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H30N2O6/c1-17-21(31-18-8-6-5-7-9-18)12-11-20(26(28)29)23(17)25-14-15-30-19(16-25)10-13-22(27)32-24(2,3)4/h5-9,11-12,19H,10,13-16H2,1-4H3/t19-/m1/s1
InChIKeyBPBRLERYURTPNF-LJQANCHMSA-N
XLogP5.02
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 55.02
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 N-methyl-N-[[(2R)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate
CID 167194383
(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
methyl 2-[4-(2-methyl-6-nitrophenyl)morpholin-2-yl]acetate
CID 79764686
tert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate
CID 167658736
ethyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]morpholin-4-yl]pyrimidine-5-carboxylate
CID 159817251
2-[(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione
CID 167609605
2-[(8R,8aS)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione
CID 167609607
tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate
CID 167597465
methyl 2-[4-(2-methyl-3-nitrophenyl)morpholin-2-yl]acetate
CID 115538665
methyl 4-(2-methyl-6-nitrophenyl)morpholine-2-carboxylate
CID 78926201
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-4-(2-methyl-6-nitro-3-phenoxyphenyl)morpholin-2-yl]propanoate?
The IUPAC name of tert-butyl 3-[(2R)-4-(2-methyl-6-nitro-3-phenoxyphenyl)morpholin-2-yl]propanoate (CID 167544326) is tert-butyl 3-[(2R)-4-(2-methyl-6-nitro-3-phenoxyphenyl)morpholin-2-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(2R)-4-(2-methyl-6-nitro-3-phenoxyphenyl)morpholin-2-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(2R)-4-(2-methyl-6-nitro-3-phenoxyphenyl)morpholin-2-yl]propanoate is Cc1c(Oc2ccccc2)ccc([N+](=O)[O-])c1N1CCO[C@H](CCC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(2R)-4-(2-methyl-6-nitro-3-phenoxyphenyl)morpholin-2-yl]propanoate?
The InChIKey is BPBRLERYURTPNF-LJQANCHMSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-17-21(31-18-8-6-5-7-9-18)12-11-20(26(28)29)23(17)25-14-15-30-19(16-25)10-13-22(27)32-24(2,3)4/h5-9,11-12,19H,10,13-16H2,1-4H3/t19-/m1/s1.
What are the key properties of tert-butyl 3-[(2R)-4-(2-methyl-6-nitro-3-phenoxyphenyl)morpholin-2-yl]propanoate?
tert-butyl 3-[(2R)-4-(2-methyl-6-nitro-3-phenoxyphenyl)morpholin-2-yl]propanoate has a molecular weight of 442.51 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-4-(2-methyl-6-nitro-3-phenoxyphenyl)morpholin-2-yl]propanoate is sourced from PubChem (CID 167544326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).