[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2,4-dimethylbenzoate

C17H21NO3 — CID 97047499

IUPAC[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2CC(=O)N(C3CC3)C2)c(C)c1
InChIInChI=1S/C17H21NO3/c1-11-3-6-15(12(2)7-11)17(20)21-10-13-8-16(19)18(9-13)14-4-5-14/h3,6-7,13-14H,4-5,8-10H2,1-2H3/t13-/m0/s1
InChIKeyMQGFGRILFRQBGJ-ZDUSSCGKSA-N
MW287.36 g/mol
LogP2.47
Rot. Bonds4

About [(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2,4-dimethylbenzoate

[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2,4-dimethylbenzoate (PubChem CID 97047499) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is [(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2,4-dimethylbenzoate
PubChem CID97047499
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2CC(=O)N(C3CC3)C2)c(C)c1
InChIInChI=1S/C17H21NO3/c1-11-3-6-15(12(2)7-11)17(20)21-10-13-8-16(19)18(9-13)14-4-5-14/h3,6-7,13-14H,4-5,8-10H2,1-2H3/t13-/m0/s1
InChIKeyMQGFGRILFRQBGJ-ZDUSSCGKSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 3,5-dimethylbenzoate
CID 97047531
(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl 3-methylthiophene-2-carboxylate
CID 71857487
(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl 4-(diethylaminomethyl)benzoate
CID 119038618
[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 97047508
(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl 3-fluoro-4-pyrrolidin-1-ylbenzoate
CID 75397933
[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 5-fluoro-1-benzofuran-2-carboxylate
CID 99607288
[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2-(4-iodophenyl)acetate
CID 99800520
N-[[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-2-fluoro-4-methylbenzamide
CID 125174216
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dimethylbenzoate
CID 11872087
(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl 2-(1-benzothiophen-2-yl)acetate
CID 126834061
(4-methylmorpholin-2-yl)methyl 4-amino-2-methylbenzoate
CID 79182043
ethyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 168662115

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2,4-dimethylbenzoate?
The IUPAC name of [(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2,4-dimethylbenzoate (CID 97047499) is [(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2,4-dimethylbenzoate.
What is the SMILES notation for [(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2,4-dimethylbenzoate?
The canonical SMILES for [(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2,4-dimethylbenzoate is Cc1ccc(C(=O)OC[C@H]2CC(=O)N(C3CC3)C2)c(C)c1.
What is the InChIKey of [(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2,4-dimethylbenzoate?
The InChIKey is MQGFGRILFRQBGJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11-3-6-15(12(2)7-11)17(20)21-10-13-8-16(19)18(9-13)14-4-5-14/h3,6-7,13-14H,4-5,8-10H2,1-2H3/t13-/m0/s1.
What are the key properties of [(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2,4-dimethylbenzoate?
[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2,4-dimethylbenzoate has a molecular weight of 287.36 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2,4-dimethylbenzoate is sourced from PubChem (CID 97047499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).