methyl 4-[(2R,6S)-4-benzyl-6-methylmorpholin-2-yl]-2-chlorobenzoate

C20H22ClNO3 — CID 176561796

IUPACmethyl 4-[(2R,6S)-4-benzyl-6-methylmorpholin-2-yl]-2-chlorobenzoate
SMILESCOC(=O)c1ccc([C@@H]2CN(Cc3ccccc3)C[C@H](C)O2)cc1Cl
InChIInChI=1S/C20H22ClNO3/c1-14-11-22(12-15-6-4-3-5-7-15)13-19(25-14)16-8-9-17(18(21)10-16)20(23)24-2/h3-10,14,19H,11-13H2,1-2H3/t14-,19-/m0/s1
InChIKeyBVLDCIFEKQWKDI-LIRRHRJNSA-N
MW359.85 g/mol
LogP4.09
Rot. Bonds4

About methyl 4-[(2R,6S)-4-benzyl-6-methylmorpholin-2-yl]-2-chlorobenzoate

methyl 4-[(2R,6S)-4-benzyl-6-methylmorpholin-2-yl]-2-chlorobenzoate (PubChem CID 176561796) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is methyl 4-[(2R,6S)-4-benzyl-6-methylmorpholin-2-yl]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,6S)-4-benzyl-6-methylmorpholin-2-yl]-2-chlorobenzoate
PubChem CID176561796
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Namemethyl 4-[(2R,6S)-4-benzyl-6-methylmorpholin-2-yl]-2-chlorobenzoate
SMILESCOC(=O)c1ccc([C@@H]2CN(Cc3ccccc3)C[C@H](C)O2)cc1Cl
InChIInChI=1S/C20H22ClNO3/c1-14-11-22(12-15-6-4-3-5-7-15)13-19(25-14)16-8-9-17(18(21)10-16)20(23)24-2/h3-10,14,19H,11-13H2,1-2H3/t14-,19-/m0/s1
InChIKeyBVLDCIFEKQWKDI-LIRRHRJNSA-N
XLogP4.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,6S)-4-benzyl-6-methylmorpholin-2-yl]-2-chlorobenzoate?
The IUPAC name of methyl 4-[(2R,6S)-4-benzyl-6-methylmorpholin-2-yl]-2-chlorobenzoate (CID 176561796) is methyl 4-[(2R,6S)-4-benzyl-6-methylmorpholin-2-yl]-2-chlorobenzoate.
What is the SMILES notation for methyl 4-[(2R,6S)-4-benzyl-6-methylmorpholin-2-yl]-2-chlorobenzoate?
The canonical SMILES for methyl 4-[(2R,6S)-4-benzyl-6-methylmorpholin-2-yl]-2-chlorobenzoate is COC(=O)c1ccc([C@@H]2CN(Cc3ccccc3)C[C@H](C)O2)cc1Cl.
What is the InChIKey of methyl 4-[(2R,6S)-4-benzyl-6-methylmorpholin-2-yl]-2-chlorobenzoate?
The InChIKey is BVLDCIFEKQWKDI-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-14-11-22(12-15-6-4-3-5-7-15)13-19(25-14)16-8-9-17(18(21)10-16)20(23)24-2/h3-10,14,19H,11-13H2,1-2H3/t14-,19-/m0/s1.
What are the key properties of methyl 4-[(2R,6S)-4-benzyl-6-methylmorpholin-2-yl]-2-chlorobenzoate?
methyl 4-[(2R,6S)-4-benzyl-6-methylmorpholin-2-yl]-2-chlorobenzoate has a molecular weight of 359.85 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,6S)-4-benzyl-6-methylmorpholin-2-yl]-2-chlorobenzoate is sourced from PubChem (CID 176561796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).