tert-butyl (3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate

C24H28Cl2FN3O3 — CID 67232813

IUPACtert-butyl (3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCN(C(=O)N(C)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(F)cc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H28Cl2FN3O3/c1-24(2,3)33-23(32)30-13-20(15-6-8-18(27)9-7-15)21(14-30)29(5)22(31)28(4)19-11-16(25)10-17(26)12-19/h6-12,20-21H,13-14H2,1-5H3/t20-,21+/m0/s1
InChIKeyCJJQOASNYSOCOJ-LEWJYISDSA-N
MW496.41 g/mol
LogP6.02
Rot. Bonds3

About tert-butyl (3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 67232813) has the molecular formula C24H28Cl2FN3O3 and a molecular weight of 496.41 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID67232813
Molecular FormulaC24H28Cl2FN3O3
Molecular Weight496.41 g/mol
Exact Mass495.15
IUPAC Nametert-butyl (3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCN(C(=O)N(C)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(F)cc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H28Cl2FN3O3/c1-24(2,3)33-23(32)30-13-20(15-6-8-18(27)9-7-15)21(14-30)29(5)22(31)28(4)19-11-16(25)10-17(26)12-19/h6-12,20-21H,13-14H2,1-5H3/t20-,21+/m0/s1
InChIKeyCJJQOASNYSOCOJ-LEWJYISDSA-N
XLogP6.02
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.41
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate (CID 67232813) is tert-butyl (3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate is CN(C(=O)N(C)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(F)cc1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl (3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is CJJQOASNYSOCOJ-LEWJYISDSA-N. The full InChI is InChI=1S/C24H28Cl2FN3O3/c1-24(2,3)33-23(32)30-13-20(15-6-8-18(27)9-7-15)21(14-30)29(5)22(31)28(4)19-11-16(25)10-17(26)12-19/h6-12,20-21H,13-14H2,1-5H3/t20-,21+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 496.41 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67232813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).