ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate

C15H20N2O5 — CID 100804415

IUPACethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(N2C[C@H](C)O[C@@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O5/c1-4-21-15(18)12-5-6-13(14(7-12)17(19)20)16-8-10(2)22-11(3)9-16/h5-7,10-11H,4,8-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyIKIWTQRZRZWABM-QWRGUYRKSA-N
MW308.33 g/mol
LogP2.39
Rot. Bonds4

About ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate

ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate (PubChem CID 100804415) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate
PubChem CID100804415
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Nameethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(N2C[C@H](C)O[C@@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O5/c1-4-21-15(18)12-5-6-13(14(7-12)17(19)20)16-8-10(2)22-11(3)9-16/h5-7,10-11H,4,8-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyIKIWTQRZRZWABM-QWRGUYRKSA-N
XLogP2.39
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
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

[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-(4-ethoxyphenyl)methanone
CID 7439830
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
CID 26597523
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
CID 28963407
2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
CID 3911191
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
methyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate
CID 122586242
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16958743
methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-3-methylbutanoate
CID 122587405
(2-oxo-2-piperidin-1-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 7765700

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate?
The IUPAC name of ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate (CID 100804415) is ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate?
The canonical SMILES for ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate is CCOC(=O)c1ccc(N2C[C@H](C)O[C@@H](C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate?
The InChIKey is IKIWTQRZRZWABM-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-4-21-15(18)12-5-6-13(14(7-12)17(19)20)16-8-10(2)22-11(3)9-16/h5-7,10-11H,4,8-9H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate?
ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate has a molecular weight of 308.33 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate is sourced from PubChem (CID 100804415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).