(5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone

C16H23NO2 — CID 50882718

IUPAC(5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(C(C)(C)C)cc1C(=O)N1CCCC1
InChIInChI=1S/C16H23NO2/c1-16(2,3)12-7-8-14(19-4)13(11-12)15(18)17-9-5-6-10-17/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyPZCNODOOONTQDO-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.23
Rot. Bonds2

About (5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone

(5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone (PubChem CID 50882718) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone
PubChem CID50882718
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(C(C)(C)C)cc1C(=O)N1CCCC1
InChIInChI=1S/C16H23NO2/c1-16(2,3)12-7-8-14(19-4)13(11-12)15(18)17-9-5-6-10-17/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyPZCNODOOONTQDO-UHFFFAOYSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 110761321
4-(5-tert-butyl-2-methoxybenzoyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 110812357
[4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110815091
[2-methoxy-5-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
CID 164894079
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807318
(5-tert-butyl-3-chloro-2-methoxyphenyl)-pyrrolidin-1-ylmethanone
CID 50882723
N-tert-butyl-4-(2-methoxy-5-methylbenzoyl)-1,4-diazepane-1-carboxamide
CID 110813376
azepan-1-yl-(4-methoxy-2,3-dimethylphenyl)methanone
CID 110763192
azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone
CID 78771101
1,4-diazepan-1-yl-(2-methoxy-5-methylphenyl)methanone
CID 62504199
1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806210
1-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 51211834

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone (CID 50882718) is (5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone is COc1ccc(C(C)(C)C)cc1C(=O)N1CCCC1.
What is the InChIKey of (5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone?
The InChIKey is PZCNODOOONTQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2,3)12-7-8-14(19-4)13(11-12)15(18)17-9-5-6-10-17/h7-8,11H,5-6,9-10H2,1-4H3.
What are the key properties of (5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone?
(5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone has a molecular weight of 261.37 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 50882718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).