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

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

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Related Compounds

methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]-3-hydroxynaphthalene-2-carboxylate
CID 17464328
2-[(2S,6R)-2-methyl-6-phenylmorpholin-4-yl]acetic acid
CID 100637021
3-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]propanoic acid
CID 125130229
2-chloro-4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid
CID 176563083
(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-N-(methoxymethyl)pyrrolidine-3-carboxamide
CID 67131465
1-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 110955004
4-benzyl-2-ethyl-6-methylmorpholine
CID 67357185
methyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate
CID 66818981
3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid
CID 84758606
4-(4-benzylmorpholin-2-yl)-2-chlorophenol
CID 66654072
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 9248909
(2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-2-phenylacetic acid
CID 124690072

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).