methyl 4-[2-[[(3R)-oxan-3-yl]methylamino]-2-oxoethyl]benzoate

C16H21NO4 — CID 125144263

IUPACmethyl 4-[2-[[(3R)-oxan-3-yl]methylamino]-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)NC[C@H]2CCCOC2)cc1
InChIInChI=1S/C16H21NO4/c1-20-16(19)14-6-4-12(5-7-14)9-15(18)17-10-13-3-2-8-21-11-13/h4-7,13H,2-3,8-11H2,1H3,(H,17,18)/t13-/m1/s1
InChIKeyOJEKDOWHONURHF-CYBMUJFWSA-N
MW291.35 g/mol
LogP1.56
Rot. Bonds5

About methyl 4-[2-[[(3R)-oxan-3-yl]methylamino]-2-oxoethyl]benzoate

methyl 4-[2-[[(3R)-oxan-3-yl]methylamino]-2-oxoethyl]benzoate (PubChem CID 125144263) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 4-[2-[[(3R)-oxan-3-yl]methylamino]-2-oxoethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[(3R)-oxan-3-yl]methylamino]-2-oxoethyl]benzoate
PubChem CID125144263
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 4-[2-[[(3R)-oxan-3-yl]methylamino]-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)NC[C@H]2CCCOC2)cc1
InChIInChI=1S/C16H21NO4/c1-20-16(19)14-6-4-12(5-7-14)9-15(18)17-10-13-3-2-8-21-11-13/h4-7,13H,2-3,8-11H2,1H3,(H,17,18)/t13-/m1/s1
InChIKeyOJEKDOWHONURHF-CYBMUJFWSA-N
XLogP1.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-(oxan-3-ylmethylamino)-2-oxoethyl]benzoate
CID 122151417
N-ethyl-2-[4-(oxan-3-ylmethylamino)phenyl]acetamide
CID 63741623
methyl 4-[[methyl-[[(3S)-oxolan-3-yl]methylcarbamoyl]amino]methyl]benzoate
CID 94124279
3-hydroxy-4-methoxy-N-(oxan-3-ylmethyl)benzamide
CID 79672650
4-(ethylamino)-N-(oxan-3-ylmethyl)benzamide
CID 62175319
4-hydrazinyl-N-(oxan-3-ylmethyl)benzamide
CID 62247297
2-hydroxy-N-(oxan-3-ylmethyl)acetamide
CID 130804735
4-[ethyl(methyl)amino]-N-(oxan-3-ylmethyl)benzamide
CID 47447689
3-bromo-4-methyl-N-(oxan-3-ylmethyl)benzamide
CID 79466570
methyl 3-chloro-4-(oxan-3-ylmethylsulfamoyl)benzoate
CID 51107342
N-(oxan-3-ylmethyl)-6-oxo-1H-pyridine-3-carboxamide
CID 47292432
2-(4-aminophenoxy)-N-(oxan-3-ylmethyl)acetamide
CID 61138712

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[(3R)-oxan-3-yl]methylamino]-2-oxoethyl]benzoate?
The IUPAC name of methyl 4-[2-[[(3R)-oxan-3-yl]methylamino]-2-oxoethyl]benzoate (CID 125144263) is methyl 4-[2-[[(3R)-oxan-3-yl]methylamino]-2-oxoethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[(3R)-oxan-3-yl]methylamino]-2-oxoethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[(3R)-oxan-3-yl]methylamino]-2-oxoethyl]benzoate is COC(=O)c1ccc(CC(=O)NC[C@H]2CCCOC2)cc1.
What is the InChIKey of methyl 4-[2-[[(3R)-oxan-3-yl]methylamino]-2-oxoethyl]benzoate?
The InChIKey is OJEKDOWHONURHF-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21NO4/c1-20-16(19)14-6-4-12(5-7-14)9-15(18)17-10-13-3-2-8-21-11-13/h4-7,13H,2-3,8-11H2,1H3,(H,17,18)/t13-/m1/s1.
What are the key properties of methyl 4-[2-[[(3R)-oxan-3-yl]methylamino]-2-oxoethyl]benzoate?
methyl 4-[2-[[(3R)-oxan-3-yl]methylamino]-2-oxoethyl]benzoate has a molecular weight of 291.35 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[(3R)-oxan-3-yl]methylamino]-2-oxoethyl]benzoate is sourced from PubChem (CID 125144263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).