methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate

C14H18N2O5 — CID 36722872

IUPACmethyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate
SMILESCC[C@@H]1CN(c2ccc([N+](=O)[O-])c(C(=O)OC)c2)CCO1
InChIInChI=1S/C14H18N2O5/c1-3-11-9-15(6-7-21-11)10-4-5-13(16(18)19)12(8-10)14(17)20-2/h4-5,8,11H,3,6-7,9H2,1-2H3/t11-/m1/s1
InChIKeyDCCWDVHYIBDRDY-LLVKDONJSA-N
MW294.31 g/mol
LogP2.00
Rot. Bonds4

About methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate

methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate (PubChem CID 36722872) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate
PubChem CID36722872
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namemethyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate
SMILESCC[C@@H]1CN(c2ccc([N+](=O)[O-])c(C(=O)OC)c2)CCO1
InChIInChI=1S/C14H18N2O5/c1-3-11-9-15(6-7-21-11)10-4-5-13(16(18)19)12(8-10)14(17)20-2/h4-5,8,11H,3,6-7,9H2,1-2H3/t11-/m1/s1
InChIKeyDCCWDVHYIBDRDY-LLVKDONJSA-N
XLogP2.00
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.00
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

methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate
CID 90291552
(2S)-2-ethyl-4-(4-nitrophenyl)morpholine
CID 95151191
methyl 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate
CID 133428265
methyl 4-(3-methoxy-4-nitrophenyl)morpholine-2-carboxylate
CID 79033453
methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate
CID 36726166
1-[2-bromo-4-(2-ethylmorpholin-4-yl)phenyl]ethanone
CID 114068612
methyl 2-amino-3-(2-ethylmorpholin-4-yl)benzoate
CID 113332612
methyl 3-amino-4-(2-ethylmorpholin-4-yl)benzoate
CID 61306954
2-[4-(3-cyano-4-nitrophenyl)morpholin-2-yl]acetic acid
CID 115499945
1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid
CID 122064608
methyl 5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoate
CID 133463824
methyl 5-amino-3-chloro-2-(2-ethylmorpholin-4-yl)benzoate
CID 107194128

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate?
The IUPAC name of methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate (CID 36722872) is methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate is CC[C@@H]1CN(c2ccc([N+](=O)[O-])c(C(=O)OC)c2)CCO1.
What is the InChIKey of methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate?
The InChIKey is DCCWDVHYIBDRDY-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-3-11-9-15(6-7-21-11)10-4-5-13(16(18)19)12(8-10)14(17)20-2/h4-5,8,11H,3,6-7,9H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate?
methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate has a molecular weight of 294.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate is sourced from PubChem (CID 36722872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).