(4-tert-butylphenyl)-(4-methylpyrrolidin-3-yl)methanone

C16H23NO — CID 116572660

IUPAC(4-tert-butylphenyl)-(4-methylpyrrolidin-3-yl)methanone
SMILESCC1CNCC1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23NO/c1-11-9-17-10-14(11)15(18)12-5-7-13(8-6-12)16(2,3)4/h5-8,11,14,17H,9-10H2,1-4H3
InChIKeyWSIYKKQCRJKNNU-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.02
Rot. Bonds2

About (4-tert-butylphenyl)-(4-methylpyrrolidin-3-yl)methanone

(4-tert-butylphenyl)-(4-methylpyrrolidin-3-yl)methanone (PubChem CID 116572660) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(4-methylpyrrolidin-3-yl)methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-(4-methylpyrrolidin-3-yl)methanone
PubChem CID116572660
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(4-tert-butylphenyl)-(4-methylpyrrolidin-3-yl)methanone
SMILESCC1CNCC1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23NO/c1-11-9-17-10-14(11)15(18)12-5-7-13(8-6-12)16(2,3)4/h5-8,11,14,17H,9-10H2,1-4H3
InChIKeyWSIYKKQCRJKNNU-UHFFFAOYSA-N
XLogP3.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(4-tert-butylbenzoyl)cyclohex-3-ene-1-carboxylic acid
CID 146004266
(3-fluoro-4-methoxyphenyl)-(4-methylpyrrolidin-3-yl)methanone
CID 116572516
4-benzoylpyrrolidine-3-carboxylic acid
CID 3573006
(2-aminocycloheptyl)-(4-tert-butylphenyl)methanone
CID 116595307
4-methyl-N-[4-(methylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 63714278
(4-methylpyrrolidin-3-yl)-(2,3,4-trifluorophenyl)methanone
CID 116572633
4-methyl-N-[2-[(4-methylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide
CID 63714328
(2,6-difluoro-3-methylphenyl)-(4-methylpyrrolidin-3-yl)methanone
CID 116572685
benzoic acid;(3R,4R)-3,4-dimethylpyrrolidine
CID 173423952
(3S,4S)-4-methylpyrrolidine-3-carboxylic acid;hydrochloride
CID 122163647
(4-tert-butylphenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43595411
(4-tert-butylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 62673639

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-(4-methylpyrrolidin-3-yl)methanone?
The IUPAC name of (4-tert-butylphenyl)-(4-methylpyrrolidin-3-yl)methanone (CID 116572660) is (4-tert-butylphenyl)-(4-methylpyrrolidin-3-yl)methanone.
What is the SMILES notation for (4-tert-butylphenyl)-(4-methylpyrrolidin-3-yl)methanone?
The canonical SMILES for (4-tert-butylphenyl)-(4-methylpyrrolidin-3-yl)methanone is CC1CNCC1C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl)-(4-methylpyrrolidin-3-yl)methanone?
The InChIKey is WSIYKKQCRJKNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-11-9-17-10-14(11)15(18)12-5-7-13(8-6-12)16(2,3)4/h5-8,11,14,17H,9-10H2,1-4H3.
What are the key properties of (4-tert-butylphenyl)-(4-methylpyrrolidin-3-yl)methanone?
(4-tert-butylphenyl)-(4-methylpyrrolidin-3-yl)methanone has a molecular weight of 245.37 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(4-methylpyrrolidin-3-yl)methanone is sourced from PubChem (CID 116572660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).