tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate

C18H25NO3 — CID 107091890

IUPACtert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate
SMILESCc1ccccc1CC(=O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H25NO3/c1-13-7-5-6-8-14(13)11-16(20)15-9-10-19(12-15)17(21)22-18(2,3)4/h5-8,15H,9-12H2,1-4H3
InChIKeyYESKIOUBOHSQME-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate (PubChem CID 107091890) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate
PubChem CID107091890
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate
SMILESCc1ccccc1CC(=O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H25NO3/c1-13-7-5-6-8-14(13)11-16(20)15-9-10-19(12-15)17(21)22-18(2,3)4/h5-8,15H,9-12H2,1-4H3
InChIKeyYESKIOUBOHSQME-UHFFFAOYSA-N
XLogP3.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[2-(2,5-dimethylphenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091898
tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 59891400
tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091887
tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate
CID 107092081
tert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091938
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
CID 156785826
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
tert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate
CID 95566698
tert-butyl (3R)-3-(2-methylbenzoyl)piperidine-1-carboxylate
CID 59382852
tert-butyl 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]pyrrolidine-1-carboxylate
CID 107092053
tert-butyl (3S)-3-pent-4-enoylpyrrolidine-1-carboxylate
CID 165468774
tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107092124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate (CID 107091890) is tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate is Cc1ccccc1CC(=O)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate?
The InChIKey is YESKIOUBOHSQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13-7-5-6-8-14(13)11-16(20)15-9-10-19(12-15)17(21)22-18(2,3)4/h5-8,15H,9-12H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107091890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).