(3S,4S)-4-(2,3-dihydro-1H-inden-5-yl)-3-[2-(2-fluorophenyl)acetyl]-1-methylpyrrolidin-2-one

C22H22FNO2 — CID 159235611

IUPAC(3S,4S)-4-(2,3-dihydro-1H-inden-5-yl)-3-[2-(2-fluorophenyl)acetyl]-1-methylpyrrolidin-2-one
SMILESCN1C[C@H](c2ccc3c(c2)CCC3)[C@@H](C(=O)Cc2ccccc2F)C1=O
InChIInChI=1S/C22H22FNO2/c1-24-13-18(16-10-9-14-6-4-7-15(14)11-16)21(22(24)26)20(25)12-17-5-2-3-8-19(17)23/h2-3,5,8-11,18,21H,4,6-7,12-13H2,1H3/t18-,21+/m1/s1
InChIKeyKTKXPAORQTTYHQ-NQIIRXRSSA-N
MW351.42 g/mol
LogP3.30
Rot. Bonds4

About (3S,4S)-4-(2,3-dihydro-1H-inden-5-yl)-3-[2-(2-fluorophenyl)acetyl]-1-methylpyrrolidin-2-one

(3S,4S)-4-(2,3-dihydro-1H-inden-5-yl)-3-[2-(2-fluorophenyl)acetyl]-1-methylpyrrolidin-2-one (PubChem CID 159235611) has the molecular formula C22H22FNO2 and a molecular weight of 351.42 g/mol. Its IUPAC name is (3S,4S)-4-(2,3-dihydro-1H-inden-5-yl)-3-[2-(2-fluorophenyl)acetyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-(2,3-dihydro-1H-inden-5-yl)-3-[2-(2-fluorophenyl)acetyl]-1-methylpyrrolidin-2-one
PubChem CID159235611
Molecular FormulaC22H22FNO2
Molecular Weight351.42 g/mol
Exact Mass351.16
IUPAC Name(3S,4S)-4-(2,3-dihydro-1H-inden-5-yl)-3-[2-(2-fluorophenyl)acetyl]-1-methylpyrrolidin-2-one
SMILESCN1C[C@H](c2ccc3c(c2)CCC3)[C@@H](C(=O)Cc2ccccc2F)C1=O
InChIInChI=1S/C22H22FNO2/c1-24-13-18(16-10-9-14-6-4-7-15(14)11-16)21(22(24)26)20(25)12-17-5-2-3-8-19(17)23/h2-3,5,8-11,18,21H,4,6-7,12-13H2,1H3/t18-,21+/m1/s1
InChIKeyKTKXPAORQTTYHQ-NQIIRXRSSA-N
XLogP3.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-3-[2-(2,3-difluorophenyl)acetyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 158173825
(3S,4S)-3-[2-(2,4-difluorophenyl)acetyl]-1-methyl-4-(3-propan-2-ylphenyl)pyrrolidin-2-one
CID 159496808
(3S,4S)-3-[2-(2-cyclopropylphenyl)acetyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 153062373
[2-fluoro-5-[4-[(2-fluorophenyl)carbamoyl]-1-methyl-5-oxopyrrolidin-3-yl]phenyl]thallium
CID 163597452
N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(2-fluorophenyl)acetamide
CID 94487638
4-(2,3-dihydro-1H-inden-5-yl)-1-methylimidazolidin-2-one
CID 116980815
N-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9100118
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 133185918
(2S,3S)-2-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]-1-methyl-6-oxopiperidine-3-carboxamide
CID 97457672
(2R,3S)-2-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]-1-methyl-6-oxopiperidine-3-carboxamide
CID 97457673
2-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]-1-methyl-6-oxopiperidine-3-carboxamide
CID 75538264
2-(2-chloro-3-fluorophenyl)-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 115797451

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(2,3-dihydro-1H-inden-5-yl)-3-[2-(2-fluorophenyl)acetyl]-1-methylpyrrolidin-2-one?
The IUPAC name of (3S,4S)-4-(2,3-dihydro-1H-inden-5-yl)-3-[2-(2-fluorophenyl)acetyl]-1-methylpyrrolidin-2-one (CID 159235611) is (3S,4S)-4-(2,3-dihydro-1H-inden-5-yl)-3-[2-(2-fluorophenyl)acetyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-4-(2,3-dihydro-1H-inden-5-yl)-3-[2-(2-fluorophenyl)acetyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3S,4S)-4-(2,3-dihydro-1H-inden-5-yl)-3-[2-(2-fluorophenyl)acetyl]-1-methylpyrrolidin-2-one is CN1C[C@H](c2ccc3c(c2)CCC3)[C@@H](C(=O)Cc2ccccc2F)C1=O.
What is the InChIKey of (3S,4S)-4-(2,3-dihydro-1H-inden-5-yl)-3-[2-(2-fluorophenyl)acetyl]-1-methylpyrrolidin-2-one?
The InChIKey is KTKXPAORQTTYHQ-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H22FNO2/c1-24-13-18(16-10-9-14-6-4-7-15(14)11-16)21(22(24)26)20(25)12-17-5-2-3-8-19(17)23/h2-3,5,8-11,18,21H,4,6-7,12-13H2,1H3/t18-,21+/m1/s1.
What are the key properties of (3S,4S)-4-(2,3-dihydro-1H-inden-5-yl)-3-[2-(2-fluorophenyl)acetyl]-1-methylpyrrolidin-2-one?
(3S,4S)-4-(2,3-dihydro-1H-inden-5-yl)-3-[2-(2-fluorophenyl)acetyl]-1-methylpyrrolidin-2-one has a molecular weight of 351.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(2,3-dihydro-1H-inden-5-yl)-3-[2-(2-fluorophenyl)acetyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 159235611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).