(3-tert-butyl-4-methoxyphenyl)-pyrrolidin-2-ylmethanone

C16H23NO2 — CID 82049736

IUPAC(3-tert-butyl-4-methoxyphenyl)-pyrrolidin-2-ylmethanone
SMILESCOc1ccc(C(=O)C2CCCN2)cc1C(C)(C)C
InChIInChI=1S/C16H23NO2/c1-16(2,3)12-10-11(7-8-14(12)19-4)15(18)13-6-5-9-17-13/h7-8,10,13,17H,5-6,9H2,1-4H3
InChIKeyLJOQRRDKLWLELL-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.93
Rot. Bonds3

About (3-tert-butyl-4-methoxyphenyl)-pyrrolidin-2-ylmethanone

(3-tert-butyl-4-methoxyphenyl)-pyrrolidin-2-ylmethanone (PubChem CID 82049736) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (3-tert-butyl-4-methoxyphenyl)-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name(3-tert-butyl-4-methoxyphenyl)-pyrrolidin-2-ylmethanone
PubChem CID82049736
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(3-tert-butyl-4-methoxyphenyl)-pyrrolidin-2-ylmethanone
SMILESCOc1ccc(C(=O)C2CCCN2)cc1C(C)(C)C
InChIInChI=1S/C16H23NO2/c1-16(2,3)12-10-11(7-8-14(12)19-4)15(18)13-6-5-9-17-13/h7-8,10,13,17H,5-6,9H2,1-4H3
InChIKeyLJOQRRDKLWLELL-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

(3-methoxy-4-propan-2-yloxyphenyl)-pyrrolidin-2-ylmethanone
CID 82552949
(5-tert-butyl-2-methoxyphenyl)-pyrrolidin-2-ylmethanone
CID 82049737
(3,4-dimethylphenyl)-[(2R)-pyrrolidin-2-yl]methanone
CID 42076609
[3,4-di(propan-2-yloxy)phenyl]-pyrrolidin-2-ylmethanone
CID 82550245
(5-iodo-2-methoxyphenyl)-pyrrolidin-2-ylmethanone
CID 64866160
azepan-2-yl-(4-tert-butylphenyl)methanone
CID 70558460
(4-methoxy-2,3-dimethylphenyl)-pyrrolidin-2-ylmethanone
CID 82290167
(4-methoxy-2,5-dimethylphenyl)-pyrrolidin-2-ylmethanone
CID 82049099
azepan-2-yl-(3,4-dimethylphenyl)methanone
CID 116582591
(6-methylnaphthalen-2-yl)-pyrrolidin-2-ylmethanone
CID 116916835
(3-methoxyphenyl)-[(2R)-piperidin-2-yl]methanone
CID 95442884
(2-fluoro-4,5-dimethoxyphenyl)-pyrrolidin-2-ylmethanone
CID 64867881

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-4-methoxyphenyl)-pyrrolidin-2-ylmethanone?
The IUPAC name of (3-tert-butyl-4-methoxyphenyl)-pyrrolidin-2-ylmethanone (CID 82049736) is (3-tert-butyl-4-methoxyphenyl)-pyrrolidin-2-ylmethanone.
What is the SMILES notation for (3-tert-butyl-4-methoxyphenyl)-pyrrolidin-2-ylmethanone?
The canonical SMILES for (3-tert-butyl-4-methoxyphenyl)-pyrrolidin-2-ylmethanone is COc1ccc(C(=O)C2CCCN2)cc1C(C)(C)C.
What is the InChIKey of (3-tert-butyl-4-methoxyphenyl)-pyrrolidin-2-ylmethanone?
The InChIKey is LJOQRRDKLWLELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2,3)12-10-11(7-8-14(12)19-4)15(18)13-6-5-9-17-13/h7-8,10,13,17H,5-6,9H2,1-4H3.
What are the key properties of (3-tert-butyl-4-methoxyphenyl)-pyrrolidin-2-ylmethanone?
(3-tert-butyl-4-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 (3-tert-butyl-4-methoxyphenyl)-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 82049736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).