methyl (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate

C20H24FN3O3 — CID 16667837

IUPACmethyl (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)CCn2nc(C)cc2C)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H24FN3O3/c1-13-10-14(2)24(22-13)9-8-19(25)23-11-17(18(12-23)20(26)27-3)15-4-6-16(21)7-5-15/h4-7,10,17-18H,8-9,11-12H2,1-3H3/t17-,18+/m1/s1
InChIKeyJMKUMTUXRRRVPW-MSOLQXFVSA-N
MW373.43 g/mol
LogP2.44
Rot. Bonds5

About methyl (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate

methyl (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate (PubChem CID 16667837) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
PubChem CID16667837
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Namemethyl (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)CCn2nc(C)cc2C)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H24FN3O3/c1-13-10-14(2)24(22-13)9-8-19(25)23-11-17(18(12-23)20(26)27-3)15-4-6-16(21)7-5-15/h4-7,10,17-18H,8-9,11-12H2,1-3H3/t17-,18+/m1/s1
InChIKeyJMKUMTUXRRRVPW-MSOLQXFVSA-N
XLogP2.44
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate (CID 16667837) is methyl (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate is COC(=O)[C@H]1CN(C(=O)CCn2nc(C)cc2C)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
The InChIKey is JMKUMTUXRRRVPW-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-13-10-14(2)24(22-13)9-8-19(25)23-11-17(18(12-23)20(26)27-3)15-4-6-16(21)7-5-15/h4-7,10,17-18H,8-9,11-12H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of methyl (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
methyl (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 16667837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).