2-[4-(2-methylpropyl)phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone

C16H23NO — CID 147204256

IUPAC2-[4-(2-methylpropyl)phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone
SMILESCC(C)Cc1ccc(CC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C16H23NO/c1-12(2)10-13-5-7-14(8-6-13)11-16(18)15-4-3-9-17-15/h5-8,12,15,17H,3-4,9-11H2,1-2H3/t15-/m0/s1
InChIKeyCDYGIRZSZNEVRU-HNNXBMFYSA-N
MW245.37 g/mol
LogP2.75
Rot. Bonds5

About 2-[4-(2-methylpropyl)phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone

2-[4-(2-methylpropyl)phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone (PubChem CID 147204256) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone
PubChem CID147204256
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name2-[4-(2-methylpropyl)phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone
SMILESCC(C)Cc1ccc(CC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C16H23NO/c1-12(2)10-13-5-7-14(8-6-13)11-16(18)15-4-3-9-17-15/h5-8,12,15,17H,3-4,9-11H2,1-2H3/t15-/m0/s1
InChIKeyCDYGIRZSZNEVRU-HNNXBMFYSA-N
XLogP2.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-piperidin-2-yl-2-(4-propan-2-ylphenyl)ethanone
CID 116547889
[4-(2-methylpropyl)phenyl]-pyrrolidin-2-ylmethanone
CID 64868969
2-(4-ethylphenyl)-1-piperidin-2-ylethanone
CID 116547776
N-methyl-N-[4-(2-methylpropyl)phenyl]pyrrolidine-2-carboxamide
CID 115159200
2-[4-[2-(4-cyclohexylphenyl)-3-[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]cyclopropyl]phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone
CID 162164482
2-(3-chloro-4-methoxyphenyl)-1-pyrrolidin-2-ylethanone
CID 82088330
N-[1-(4-bromophenyl)propan-2-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 119295645
2-(2-amino-4-pyridinyl)-1-pyrrolidin-2-ylethanone
CID 116547431
2-(3-bromophenyl)-1-piperidin-2-ylethanone
CID 116547857
N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide
CID 119294903
2-methyl-1-[(2R)-pyrrolidin-2-yl]propan-1-one
CID 59038032
1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone
CID 116582555

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone?
The IUPAC name of 2-[4-(2-methylpropyl)phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone (CID 147204256) is 2-[4-(2-methylpropyl)phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 2-[4-(2-methylpropyl)phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone?
The canonical SMILES for 2-[4-(2-methylpropyl)phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone is CC(C)Cc1ccc(CC(=O)[C@@H]2CCCN2)cc1.
What is the InChIKey of 2-[4-(2-methylpropyl)phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone?
The InChIKey is CDYGIRZSZNEVRU-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23NO/c1-12(2)10-13-5-7-14(8-6-13)11-16(18)15-4-3-9-17-15/h5-8,12,15,17H,3-4,9-11H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-[4-(2-methylpropyl)phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone?
2-[4-(2-methylpropyl)phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone has a molecular weight of 245.37 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 147204256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).