(5-tert-butyl-2-methoxyphenyl)-pyrrolidin-2-ylmethanone

C16H23NO2 — CID 82049737

IUPAC(5-tert-butyl-2-methoxyphenyl)-pyrrolidin-2-ylmethanone
SMILESCOc1ccc(C(C)(C)C)cc1C(=O)C1CCCN1
InChIInChI=1S/C16H23NO2/c1-16(2,3)11-7-8-14(19-4)12(10-11)15(18)13-6-5-9-17-13/h7-8,10,13,17H,5-6,9H2,1-4H3
InChIKeyLSRJILVJEKAEPE-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.93
Rot. Bonds3

About (5-tert-butyl-2-methoxyphenyl)-pyrrolidin-2-ylmethanone

(5-tert-butyl-2-methoxyphenyl)-pyrrolidin-2-ylmethanone (PubChem CID 82049737) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (5-tert-butyl-2-methoxyphenyl)-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name(5-tert-butyl-2-methoxyphenyl)-pyrrolidin-2-ylmethanone
PubChem CID82049737
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(5-tert-butyl-2-methoxyphenyl)-pyrrolidin-2-ylmethanone
SMILESCOc1ccc(C(C)(C)C)cc1C(=O)C1CCCN1
InChIInChI=1S/C16H23NO2/c1-16(2,3)11-7-8-14(19-4)12(10-11)15(18)13-6-5-9-17-13/h7-8,10,13,17H,5-6,9H2,1-4H3
InChIKeyLSRJILVJEKAEPE-UHFFFAOYSA-N
XLogP2.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-iodo-2-methoxyphenyl)-pyrrolidin-2-ylmethanone
CID 64866160
(2-fluoro-4,5-dimethoxyphenyl)-pyrrolidin-2-ylmethanone
CID 64867881
(3-tert-butyl-4-methoxyphenyl)-pyrrolidin-2-ylmethanone
CID 82049736
(4-methoxy-2,3-dimethylphenyl)-pyrrolidin-2-ylmethanone
CID 82290167
(4-methoxy-2,5-dimethylphenyl)-pyrrolidin-2-ylmethanone
CID 82049099
(5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone
CID 50882718
[2-methoxy-5-(trifluoromethyl)phenyl]-piperidin-3-ylmethanone
CID 82550498
5-tert-butyl-N-cyclopropyl-2-methoxybenzamide
CID 110761313
(2-ethoxy-5-fluorophenyl)-pyrrolidin-2-ylmethanone
CID 82551437
(3-methoxy-4-propan-2-yloxyphenyl)-pyrrolidin-2-ylmethanone
CID 82552949
(7-methoxy-4-methyl-1-benzofuran-2-yl)-pyrrolidin-2-ylmethanone
CID 22734270
azepan-2-yl-(4-tert-butylphenyl)methanone
CID 70558460

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-2-methoxyphenyl)-pyrrolidin-2-ylmethanone?
The IUPAC name of (5-tert-butyl-2-methoxyphenyl)-pyrrolidin-2-ylmethanone (CID 82049737) is (5-tert-butyl-2-methoxyphenyl)-pyrrolidin-2-ylmethanone.
What is the SMILES notation for (5-tert-butyl-2-methoxyphenyl)-pyrrolidin-2-ylmethanone?
The canonical SMILES for (5-tert-butyl-2-methoxyphenyl)-pyrrolidin-2-ylmethanone is COc1ccc(C(C)(C)C)cc1C(=O)C1CCCN1.
What is the InChIKey of (5-tert-butyl-2-methoxyphenyl)-pyrrolidin-2-ylmethanone?
The InChIKey is LSRJILVJEKAEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2,3)11-7-8-14(19-4)12(10-11)15(18)13-6-5-9-17-13/h7-8,10,13,17H,5-6,9H2,1-4H3.
What are the key properties of (5-tert-butyl-2-methoxyphenyl)-pyrrolidin-2-ylmethanone?
(5-tert-butyl-2-methoxyphenyl)-pyrrolidin-2-ylmethanone has a molecular weight of 261.37 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-2-methoxyphenyl)-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 82049737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).