(4-tert-butyl-3-chlorophenyl)-(2-methylpyrrolidin-1-yl)methanone

C16H22ClNO — CID 142238320

IUPAC(4-tert-butyl-3-chlorophenyl)-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)c1ccc(C(C)(C)C)c(Cl)c1
InChIInChI=1S/C16H22ClNO/c1-11-6-5-9-18(11)15(19)12-7-8-13(14(17)10-12)16(2,3)4/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyKQSLIGPJVMOMSZ-UHFFFAOYSA-N
MW279.81 g/mol
LogP4.26
Rot. Bonds1

About (4-tert-butyl-3-chlorophenyl)-(2-methylpyrrolidin-1-yl)methanone

(4-tert-butyl-3-chlorophenyl)-(2-methylpyrrolidin-1-yl)methanone (PubChem CID 142238320) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is (4-tert-butyl-3-chlorophenyl)-(2-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4-tert-butyl-3-chlorophenyl)-(2-methylpyrrolidin-1-yl)methanone
PubChem CID142238320
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name(4-tert-butyl-3-chlorophenyl)-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)c1ccc(C(C)(C)C)c(Cl)c1
InChIInChI=1S/C16H22ClNO/c1-11-6-5-9-18(11)15(19)12-7-8-13(14(17)10-12)16(2,3)4/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyKQSLIGPJVMOMSZ-UHFFFAOYSA-N
XLogP4.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3-chloro-4-iodophenyl)-(2-methylpiperidin-1-yl)methanone
CID 103734678
[3-amino-4-(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 172649573
(3-bromo-4-chlorophenyl)-(2-methylpiperidin-1-yl)methanone
CID 103841523
[(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone
CID 94861975
[3,5-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 94071084
2-chloro-5-(2-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 60637659
(3-hydroxy-4-iodophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 104629244
2,6-dichloro-4-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 94861983
(4-chloro-3-morpholin-4-ylsulfonylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 7719605
(3-chloro-4-fluorophenyl)-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 86781661
[(2S)-2-methylpyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 174598087
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-3-chlorophenyl)-(2-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (4-tert-butyl-3-chlorophenyl)-(2-methylpyrrolidin-1-yl)methanone (CID 142238320) is (4-tert-butyl-3-chlorophenyl)-(2-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (4-tert-butyl-3-chlorophenyl)-(2-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (4-tert-butyl-3-chlorophenyl)-(2-methylpyrrolidin-1-yl)methanone is CC1CCCN1C(=O)c1ccc(C(C)(C)C)c(Cl)c1.
What is the InChIKey of (4-tert-butyl-3-chlorophenyl)-(2-methylpyrrolidin-1-yl)methanone?
The InChIKey is KQSLIGPJVMOMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-11-6-5-9-18(11)15(19)12-7-8-13(14(17)10-12)16(2,3)4/h7-8,10-11H,5-6,9H2,1-4H3.
What are the key properties of (4-tert-butyl-3-chlorophenyl)-(2-methylpyrrolidin-1-yl)methanone?
(4-tert-butyl-3-chlorophenyl)-(2-methylpyrrolidin-1-yl)methanone has a molecular weight of 279.81 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-3-chlorophenyl)-(2-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 142238320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).