methyl 2-[(3R)-4-(4-propan-2-ylbenzoyl)thiomorpholin-3-yl]acetate

C17H23NO3S — CID 97215677

IUPACmethyl 2-[(3R)-4-(4-propan-2-ylbenzoyl)thiomorpholin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CSCCN1C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H23NO3S/c1-12(2)13-4-6-14(7-5-13)17(20)18-8-9-22-11-15(18)10-16(19)21-3/h4-7,12,15H,8-11H2,1-3H3/t15-/m1/s1
InChIKeyLQJIQYQFEJOJDC-OAHLLOKOSA-N
MW321.44 g/mol
LogP2.93
Rot. Bonds4

About methyl 2-[(3R)-4-(4-propan-2-ylbenzoyl)thiomorpholin-3-yl]acetate

methyl 2-[(3R)-4-(4-propan-2-ylbenzoyl)thiomorpholin-3-yl]acetate (PubChem CID 97215677) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is methyl 2-[(3R)-4-(4-propan-2-ylbenzoyl)thiomorpholin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R)-4-(4-propan-2-ylbenzoyl)thiomorpholin-3-yl]acetate
PubChem CID97215677
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Namemethyl 2-[(3R)-4-(4-propan-2-ylbenzoyl)thiomorpholin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CSCCN1C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H23NO3S/c1-12(2)13-4-6-14(7-5-13)17(20)18-8-9-22-11-15(18)10-16(19)21-3/h4-7,12,15H,8-11H2,1-3H3/t15-/m1/s1
InChIKeyLQJIQYQFEJOJDC-OAHLLOKOSA-N
XLogP2.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3R)-4-(4-ethylbenzoyl)thiomorpholin-3-yl]acetate
CID 97215675
methyl 2-[(3S)-4-(3-chlorobenzoyl)thiomorpholin-3-yl]acetate
CID 96508157
methyl 2-[(3S)-4-(2-methylquinoline-6-carbonyl)thiomorpholin-3-yl]acetate
CID 124575714
2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119211027
2-[4-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid
CID 119210822
methyl 2-[(3S)-4-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)thiomorpholin-3-yl]acetate
CID 96508154
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid
CID 119210151
methyl 2-[(3S)-4-[(2S)-oxolane-2-carbonyl]thiomorpholin-3-yl]acetate
CID 96508145
2-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210511
2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210082
2-[4-[4-(phenoxymethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210867

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-4-(4-propan-2-ylbenzoyl)thiomorpholin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R)-4-(4-propan-2-ylbenzoyl)thiomorpholin-3-yl]acetate (CID 97215677) is methyl 2-[(3R)-4-(4-propan-2-ylbenzoyl)thiomorpholin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R)-4-(4-propan-2-ylbenzoyl)thiomorpholin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R)-4-(4-propan-2-ylbenzoyl)thiomorpholin-3-yl]acetate is COC(=O)C[C@@H]1CSCCN1C(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of methyl 2-[(3R)-4-(4-propan-2-ylbenzoyl)thiomorpholin-3-yl]acetate?
The InChIKey is LQJIQYQFEJOJDC-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-12(2)13-4-6-14(7-5-13)17(20)18-8-9-22-11-15(18)10-16(19)21-3/h4-7,12,15H,8-11H2,1-3H3/t15-/m1/s1.
What are the key properties of methyl 2-[(3R)-4-(4-propan-2-ylbenzoyl)thiomorpholin-3-yl]acetate?
methyl 2-[(3R)-4-(4-propan-2-ylbenzoyl)thiomorpholin-3-yl]acetate has a molecular weight of 321.44 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-4-(4-propan-2-ylbenzoyl)thiomorpholin-3-yl]acetate is sourced from PubChem (CID 97215677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).