tert-butyl (2R,3S,5S)-5-[(3-chlorophenyl)carbamoyl]-2-(3-fluorophenyl)-3-(1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate

C31H30ClFN4O3 — CID 110122203

IUPACtert-butyl (2R,3S,5S)-5-[(3-chlorophenyl)carbamoyl]-2-(3-fluorophenyl)-3-(1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)Nc2cccc(Cl)c2)C[C@H](c2ccn(-c3ccccc3)n2)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C31H30ClFN4O3/c1-31(2,3)40-30(39)37-27(29(38)34-23-12-8-10-21(32)18-23)19-25(28(37)20-9-7-11-22(33)17-20)26-15-16-36(35-26)24-13-5-4-6-14-24/h4-18,25,27-28H,19H2,1-3H3,(H,34,38)/t25-,27+,28+/m1/s1
InChIKeySBAOSDYRXSQSQE-PKXQUSJVSA-N
MW561.06 g/mol
LogP7.14
Rot. Bonds5

About tert-butyl (2R,3S,5S)-5-[(3-chlorophenyl)carbamoyl]-2-(3-fluorophenyl)-3-(1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate

tert-butyl (2R,3S,5S)-5-[(3-chlorophenyl)carbamoyl]-2-(3-fluorophenyl)-3-(1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate (PubChem CID 110122203) has the molecular formula C31H30ClFN4O3 and a molecular weight of 561.06 g/mol. Its IUPAC name is tert-butyl (2R,3S,5S)-5-[(3-chlorophenyl)carbamoyl]-2-(3-fluorophenyl)-3-(1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,5S)-5-[(3-chlorophenyl)carbamoyl]-2-(3-fluorophenyl)-3-(1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate
PubChem CID110122203
Molecular FormulaC31H30ClFN4O3
Molecular Weight561.06 g/mol
Exact Mass560.20
IUPAC Nametert-butyl (2R,3S,5S)-5-[(3-chlorophenyl)carbamoyl]-2-(3-fluorophenyl)-3-(1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)Nc2cccc(Cl)c2)C[C@H](c2ccn(-c3ccccc3)n2)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C31H30ClFN4O3/c1-31(2,3)40-30(39)37-27(29(38)34-23-12-8-10-21(32)18-23)19-25(28(37)20-9-7-11-22(33)17-20)26-15-16-36(35-26)24-13-5-4-6-14-24/h4-18,25,27-28H,19H2,1-3H3,(H,34,38)/t25-,27+,28+/m1/s1
InChIKeySBAOSDYRXSQSQE-PKXQUSJVSA-N
XLogP7.14
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.06
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,5S)-5-[(3-chlorophenyl)carbamoyl]-2-(3-fluorophenyl)-3-(1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,5S)-5-[(3-chlorophenyl)carbamoyl]-2-(3-fluorophenyl)-3-(1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate (CID 110122203) is tert-butyl (2R,3S,5S)-5-[(3-chlorophenyl)carbamoyl]-2-(3-fluorophenyl)-3-(1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,5S)-5-[(3-chlorophenyl)carbamoyl]-2-(3-fluorophenyl)-3-(1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,5S)-5-[(3-chlorophenyl)carbamoyl]-2-(3-fluorophenyl)-3-(1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](C(=O)Nc2cccc(Cl)c2)C[C@H](c2ccn(-c3ccccc3)n2)[C@@H]1c1cccc(F)c1.
What is the InChIKey of tert-butyl (2R,3S,5S)-5-[(3-chlorophenyl)carbamoyl]-2-(3-fluorophenyl)-3-(1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is SBAOSDYRXSQSQE-PKXQUSJVSA-N. The full InChI is InChI=1S/C31H30ClFN4O3/c1-31(2,3)40-30(39)37-27(29(38)34-23-12-8-10-21(32)18-23)19-25(28(37)20-9-7-11-22(33)17-20)26-15-16-36(35-26)24-13-5-4-6-14-24/h4-18,25,27-28H,19H2,1-3H3,(H,34,38)/t25-,27+,28+/m1/s1.
What are the key properties of tert-butyl (2R,3S,5S)-5-[(3-chlorophenyl)carbamoyl]-2-(3-fluorophenyl)-3-(1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate?
tert-butyl (2R,3S,5S)-5-[(3-chlorophenyl)carbamoyl]-2-(3-fluorophenyl)-3-(1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 561.06 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,5S)-5-[(3-chlorophenyl)carbamoyl]-2-(3-fluorophenyl)-3-(1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 110122203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).