[(5R)-3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate

C21H24ClFN2O4S — CID 126657223

IUPAC[(5R)-3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(CCN)C[C@@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)NC1=O
InChIInChI=1S/C21H24ClFN2O4S/c1-30(27,28)29-13-21(8-9-24)12-17(25-20(21)26)10-14-2-4-15(5-3-14)18-11-16(22)6-7-19(18)23/h2-7,11,17H,8-10,12-13,24H2,1H3,(H,25,26)/t17-,21?/m1/s1
InChIKeyQPRZEEBLUSEJOQ-OQHSHRKDSA-N
MW454.95 g/mol
LogP2.89
Rot. Bonds8

About [(5R)-3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate

[(5R)-3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate (PubChem CID 126657223) has the molecular formula C21H24ClFN2O4S and a molecular weight of 454.95 g/mol. Its IUPAC name is [(5R)-3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(5R)-3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate
PubChem CID126657223
Molecular FormulaC21H24ClFN2O4S
Molecular Weight454.95 g/mol
Exact Mass454.11
IUPAC Name[(5R)-3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(CCN)C[C@@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)NC1=O
InChIInChI=1S/C21H24ClFN2O4S/c1-30(27,28)29-13-21(8-9-24)12-17(25-20(21)26)10-14-2-4-15(5-3-14)18-11-16(22)6-7-19(18)23/h2-7,11,17H,8-10,12-13,24H2,1H3,(H,25,26)/t17-,21?/m1/s1
InChIKeyQPRZEEBLUSEJOQ-OQHSHRKDSA-N
XLogP2.89
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5R)-3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate?
The IUPAC name of [(5R)-3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate (CID 126657223) is [(5R)-3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(5R)-3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate?
The canonical SMILES for [(5R)-3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate is CS(=O)(=O)OCC1(CCN)C[C@@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)NC1=O.
What is the InChIKey of [(5R)-3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate?
The InChIKey is QPRZEEBLUSEJOQ-OQHSHRKDSA-N. The full InChI is InChI=1S/C21H24ClFN2O4S/c1-30(27,28)29-13-21(8-9-24)12-17(25-20(21)26)10-14-2-4-15(5-3-14)18-11-16(22)6-7-19(18)23/h2-7,11,17H,8-10,12-13,24H2,1H3,(H,25,26)/t17-,21?/m1/s1.
What are the key properties of [(5R)-3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate?
[(5R)-3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate has a molecular weight of 454.95 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 126657223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).