[(2R,4S)-4-(3-chlorophenyl)pyrrolidin-2-yl]-(1,3-dihydroisoindol-2-yl)methanone

C19H19ClN2O — CID 167516042

IUPAC[(2R,4S)-4-(3-chlorophenyl)pyrrolidin-2-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESO=C([C@H]1C[C@@H](c2cccc(Cl)c2)CN1)N1Cc2ccccc2C1
InChIInChI=1S/C19H19ClN2O/c20-17-7-3-6-13(8-17)16-9-18(21-10-16)19(23)22-11-14-4-1-2-5-15(14)12-22/h1-8,16,18,21H,9-12H2/t16-,18-/m1/s1
InChIKeyITBYTDUBXFMPGL-SJLPKXTDSA-N
MW326.83 g/mol
LogP3.33
Rot. Bonds2

About [(2R,4S)-4-(3-chlorophenyl)pyrrolidin-2-yl]-(1,3-dihydroisoindol-2-yl)methanone

[(2R,4S)-4-(3-chlorophenyl)pyrrolidin-2-yl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 167516042) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is [(2R,4S)-4-(3-chlorophenyl)pyrrolidin-2-yl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[(2R,4S)-4-(3-chlorophenyl)pyrrolidin-2-yl]-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID167516042
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name[(2R,4S)-4-(3-chlorophenyl)pyrrolidin-2-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESO=C([C@H]1C[C@@H](c2cccc(Cl)c2)CN1)N1Cc2ccccc2C1
InChIInChI=1S/C19H19ClN2O/c20-17-7-3-6-13(8-17)16-9-18(21-10-16)19(23)22-11-14-4-1-2-5-15(14)12-22/h1-8,16,18,21H,9-12H2/t16-,18-/m1/s1
InChIKeyITBYTDUBXFMPGL-SJLPKXTDSA-N
XLogP3.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-(3-chlorophenyl)pyrrolidin-2-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [(2R,4S)-4-(3-chlorophenyl)pyrrolidin-2-yl]-(1,3-dihydroisoindol-2-yl)methanone (CID 167516042) is [(2R,4S)-4-(3-chlorophenyl)pyrrolidin-2-yl]-(1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [(2R,4S)-4-(3-chlorophenyl)pyrrolidin-2-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [(2R,4S)-4-(3-chlorophenyl)pyrrolidin-2-yl]-(1,3-dihydroisoindol-2-yl)methanone is O=C([C@H]1C[C@@H](c2cccc(Cl)c2)CN1)N1Cc2ccccc2C1.
What is the InChIKey of [(2R,4S)-4-(3-chlorophenyl)pyrrolidin-2-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is ITBYTDUBXFMPGL-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H19ClN2O/c20-17-7-3-6-13(8-17)16-9-18(21-10-16)19(23)22-11-14-4-1-2-5-15(14)12-22/h1-8,16,18,21H,9-12H2/t16-,18-/m1/s1.
What are the key properties of [(2R,4S)-4-(3-chlorophenyl)pyrrolidin-2-yl]-(1,3-dihydroisoindol-2-yl)methanone?
[(2R,4S)-4-(3-chlorophenyl)pyrrolidin-2-yl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 326.83 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-(3-chlorophenyl)pyrrolidin-2-yl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 167516042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).