[(1S)-1-[(3R,5R)-5-(4-chlorophenyl)morpholin-3-yl]ethyl] 4-nitrobenzoate

C19H19ClN2O5 — CID 67371753

IUPAC[(1S)-1-[(3R,5R)-5-(4-chlorophenyl)morpholin-3-yl]ethyl] 4-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1COC[C@@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C19H19ClN2O5/c1-12(27-19(23)14-4-8-16(9-5-14)22(24)25)17-10-26-11-18(21-17)13-2-6-15(20)7-3-13/h2-9,12,17-18,21H,10-11H2,1H3/t12-,17+,18-/m0/s1
InChIKeyMIUZEGXWDQISEN-RZAIGCCYSA-N
MW390.82 g/mol
LogP3.52
Rot. Bonds5

About [(1S)-1-[(3R,5R)-5-(4-chlorophenyl)morpholin-3-yl]ethyl] 4-nitrobenzoate

[(1S)-1-[(3R,5R)-5-(4-chlorophenyl)morpholin-3-yl]ethyl] 4-nitrobenzoate (PubChem CID 67371753) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is [(1S)-1-[(3R,5R)-5-(4-chlorophenyl)morpholin-3-yl]ethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1S)-1-[(3R,5R)-5-(4-chlorophenyl)morpholin-3-yl]ethyl] 4-nitrobenzoate
PubChem CID67371753
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Name[(1S)-1-[(3R,5R)-5-(4-chlorophenyl)morpholin-3-yl]ethyl] 4-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1COC[C@@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C19H19ClN2O5/c1-12(27-19(23)14-4-8-16(9-5-14)22(24)25)17-10-26-11-18(21-17)13-2-6-15(20)7-3-13/h2-9,12,17-18,21H,10-11H2,1H3/t12-,17+,18-/m0/s1
InChIKeyMIUZEGXWDQISEN-RZAIGCCYSA-N
XLogP3.52
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
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CID 98528602
butan-2-yl 4-nitrobenzoate
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carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355757
bis[1-(oxiran-2-yl)ethyl] benzene-1,4-dicarboxylate
CID 142714032
pentan-3-yl 4-nitrobenzoate
CID 91720901
[(3S,5S)-3,5-dimethylmorpholin-4-yl]-(4-nitrophenyl)methanone
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CID 7504426

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3R,5R)-5-(4-chlorophenyl)morpholin-3-yl]ethyl] 4-nitrobenzoate?
The IUPAC name of [(1S)-1-[(3R,5R)-5-(4-chlorophenyl)morpholin-3-yl]ethyl] 4-nitrobenzoate (CID 67371753) is [(1S)-1-[(3R,5R)-5-(4-chlorophenyl)morpholin-3-yl]ethyl] 4-nitrobenzoate.
What is the SMILES notation for [(1S)-1-[(3R,5R)-5-(4-chlorophenyl)morpholin-3-yl]ethyl] 4-nitrobenzoate?
The canonical SMILES for [(1S)-1-[(3R,5R)-5-(4-chlorophenyl)morpholin-3-yl]ethyl] 4-nitrobenzoate is C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1COC[C@@H](c2ccc(Cl)cc2)N1.
What is the InChIKey of [(1S)-1-[(3R,5R)-5-(4-chlorophenyl)morpholin-3-yl]ethyl] 4-nitrobenzoate?
The InChIKey is MIUZEGXWDQISEN-RZAIGCCYSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c1-12(27-19(23)14-4-8-16(9-5-14)22(24)25)17-10-26-11-18(21-17)13-2-6-15(20)7-3-13/h2-9,12,17-18,21H,10-11H2,1H3/t12-,17+,18-/m0/s1.
What are the key properties of [(1S)-1-[(3R,5R)-5-(4-chlorophenyl)morpholin-3-yl]ethyl] 4-nitrobenzoate?
[(1S)-1-[(3R,5R)-5-(4-chlorophenyl)morpholin-3-yl]ethyl] 4-nitrobenzoate has a molecular weight of 390.82 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3R,5R)-5-(4-chlorophenyl)morpholin-3-yl]ethyl] 4-nitrobenzoate is sourced from PubChem (CID 67371753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).