methyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate

C16H21NO5 — CID 86680346

IUPACmethyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccc(OC)cc2OC)C(=O)[C@H]1C
InChIInChI=1S/C16H21NO5/c1-10-13(16(19)22-4)9-17(15(10)18)8-11-5-6-12(20-2)7-14(11)21-3/h5-7,10,13H,8-9H2,1-4H3/t10-,13+/m0/s1
InChIKeyIQUYTCSSSWUESH-GXFFZTMASA-N
MW307.35 g/mol
LogP1.47
Rot. Bonds5

About methyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate

methyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 86680346) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate
PubChem CID86680346
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namemethyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccc(OC)cc2OC)C(=O)[C@H]1C
InChIInChI=1S/C16H21NO5/c1-10-13(16(19)22-4)9-17(15(10)18)8-11-5-6-12(20-2)7-14(11)21-3/h5-7,10,13H,8-9H2,1-4H3/t10-,13+/m0/s1
InChIKeyIQUYTCSSSWUESH-GXFFZTMASA-N
XLogP1.47
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680344
(3R,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680349
ethyl (3R,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 139562097
(3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one
CID 169259692
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 83290643
(3R)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97032922
methyl 1-[1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 134478032
methyl (5R,9R)-2-[(2,4-dimethoxyphenyl)methyl]-7,7-difluoro-1-oxo-2-azaspiro[4.5]decane-9-carboxylate
CID 67109187
methyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]acetate
CID 57443431
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411
(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-(methoxymethyl)-3-methylazetidin-2-one
CID 118485372

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate (CID 86680346) is methyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(Cc2ccc(OC)cc2OC)C(=O)[C@H]1C.
What is the InChIKey of methyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is IQUYTCSSSWUESH-GXFFZTMASA-N. The full InChI is InChI=1S/C16H21NO5/c1-10-13(16(19)22-4)9-17(15(10)18)8-11-5-6-12(20-2)7-14(11)21-3/h5-7,10,13H,8-9H2,1-4H3/t10-,13+/m0/s1.
What are the key properties of methyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate?
methyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 86680346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).