(2,3,6-trimethylphenyl) 3-oxopyrrolidine-1-carboxylate

C14H17NO3 — CID 116819416

IUPAC(2,3,6-trimethylphenyl) 3-oxopyrrolidine-1-carboxylate
SMILESCc1ccc(C)c(OC(=O)N2CCC(=O)C2)c1C
InChIInChI=1S/C14H17NO3/c1-9-4-5-10(2)13(11(9)3)18-14(17)15-7-6-12(16)8-15/h4-5H,6-8H2,1-3H3
InChIKeyDJPHGRWFWQPZHC-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.39
Rot. Bonds1

About (2,3,6-trimethylphenyl) 3-oxopyrrolidine-1-carboxylate

(2,3,6-trimethylphenyl) 3-oxopyrrolidine-1-carboxylate (PubChem CID 116819416) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 3-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 3-oxopyrrolidine-1-carboxylate
PubChem CID116819416
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(2,3,6-trimethylphenyl) 3-oxopyrrolidine-1-carboxylate
SMILESCc1ccc(C)c(OC(=O)N2CCC(=O)C2)c1C
InChIInChI=1S/C14H17NO3/c1-9-4-5-10(2)13(11(9)3)18-14(17)15-7-6-12(16)8-15/h4-5H,6-8H2,1-3H3
InChIKeyDJPHGRWFWQPZHC-UHFFFAOYSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4-dimethylphenyl) 3-oxopyrrolidine-1-carboxylate
CID 116819412
(4-methoxyphenyl) 3-oxopyrrolidine-1-carboxylate
CID 116819399
(3,4-dimethylphenyl) 3-oxopiperidine-1-carboxylate
CID 116819331
(2,3,6-trimethylphenyl) 1,4-diazepane-1-carboxylate
CID 82302827
(2-methoxyphenyl) 3-oxopyrrolidine-1-carboxylate
CID 116819397
(3,5-dimethoxyphenyl) 3-oxopyrrolidine-1-carboxylate
CID 116819425
(2-methylphenyl) 3-oxopiperidine-1-carboxylate
CID 116819303
bis[(3-oxopyrrolidine-1-carbonyl)oxy]alumanyl 3-oxopyrrolidine-1-carboxylate
CID 139719841
1-(5-methylfuran-2-carbonyl)pyrrolidin-3-one
CID 130884488
(4-fluorophenyl) 3-oxopiperidine-1-carboxylate
CID 116819308
[6-methyl-3-propan-2-yl-2-(pyrrolidine-1-carbonyloxy)phenyl] pyrrolidine-1-carboxylate
CID 118272508
prop-2-enyl 3-oxopyrrolidine-1-carboxylate
CID 15117217

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 3-oxopyrrolidine-1-carboxylate?
The IUPAC name of (2,3,6-trimethylphenyl) 3-oxopyrrolidine-1-carboxylate (CID 116819416) is (2,3,6-trimethylphenyl) 3-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 3-oxopyrrolidine-1-carboxylate?
The canonical SMILES for (2,3,6-trimethylphenyl) 3-oxopyrrolidine-1-carboxylate is Cc1ccc(C)c(OC(=O)N2CCC(=O)C2)c1C.
What is the InChIKey of (2,3,6-trimethylphenyl) 3-oxopyrrolidine-1-carboxylate?
The InChIKey is DJPHGRWFWQPZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-4-5-10(2)13(11(9)3)18-14(17)15-7-6-12(16)8-15/h4-5H,6-8H2,1-3H3.
What are the key properties of (2,3,6-trimethylphenyl) 3-oxopyrrolidine-1-carboxylate?
(2,3,6-trimethylphenyl) 3-oxopyrrolidine-1-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 3-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 116819416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).