methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylate

C19H23FN2O4 — CID 16667836

IUPACmethyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)CCN2CCCC2=O)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H23FN2O4/c1-26-19(25)16-12-22(11-15(16)13-4-6-14(20)7-5-13)18(24)8-10-21-9-2-3-17(21)23/h4-7,15-16H,2-3,8-12H2,1H3/t15-,16+/m1/s1
InChIKeyIAGAWNIYQNFWRZ-CVEARBPZSA-N
MW362.40 g/mol
LogP1.55
Rot. Bonds5

About methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylate

methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylate (PubChem CID 16667836) has the molecular formula C19H23FN2O4 and a molecular weight of 362.40 g/mol. Its IUPAC name is methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylate
PubChem CID16667836
Molecular FormulaC19H23FN2O4
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Namemethyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)CCN2CCCC2=O)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H23FN2O4/c1-26-19(25)16-12-22(11-15(16)13-4-6-14(20)7-5-13)18(24)8-10-21-9-2-3-17(21)23/h4-7,15-16H,2-3,8-12H2,1H3/t15-,16+/m1/s1
InChIKeyIAGAWNIYQNFWRZ-CVEARBPZSA-N
XLogP1.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylate (CID 16667836) is methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylate is COC(=O)[C@H]1CN(C(=O)CCN2CCCC2=O)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylate?
The InChIKey is IAGAWNIYQNFWRZ-CVEARBPZSA-N. The full InChI is InChI=1S/C19H23FN2O4/c1-26-19(25)16-12-22(11-15(16)13-4-6-14(20)7-5-13)18(24)8-10-21-9-2-3-17(21)23/h4-7,15-16H,2-3,8-12H2,1H3/t15-,16+/m1/s1.
What are the key properties of methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylate?
methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylate has a molecular weight of 362.40 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 16667836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).