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

C22H24Cl2FN3O3 — CID 67233321

IUPACtert-butyl (3S,4R)-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C22H24Cl2FN3O3/c1-22(2,3)31-21(30)28-11-18(13-4-6-16(25)7-5-13)19(12-28)27-20(29)26-17-9-14(23)8-15(24)10-17/h4-10,18-19H,11-12H2,1-3H3,(H2,26,27,29)/t18-,19+/m0/s1
InChIKeyWKAJUGJZCLRLOU-RBUKOAKNSA-N
MW468.36 g/mol
LogP5.66
Rot. Bonds3

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

tert-butyl (3S,4R)-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 67233321) has the molecular formula C22H24Cl2FN3O3 and a molecular weight of 468.36 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID67233321
Molecular FormulaC22H24Cl2FN3O3
Molecular Weight468.36 g/mol
Exact Mass467.12
IUPAC Nametert-butyl (3S,4R)-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C22H24Cl2FN3O3/c1-22(2,3)31-21(30)28-11-18(13-4-6-16(25)7-5-13)19(12-28)27-20(29)26-17-9-14(23)8-15(24)10-17/h4-10,18-19H,11-12H2,1-3H3,(H2,26,27,29)/t18-,19+/m0/s1
InChIKeyWKAJUGJZCLRLOU-RBUKOAKNSA-N
XLogP5.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.36
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S,4R)-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate (CID 67233321) is tert-butyl (3S,4R)-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](NC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is WKAJUGJZCLRLOU-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H24Cl2FN3O3/c1-22(2,3)31-21(30)28-11-18(13-4-6-16(25)7-5-13)19(12-28)27-20(29)26-17-9-14(23)8-15(24)10-17/h4-10,18-19H,11-12H2,1-3H3,(H2,26,27,29)/t18-,19+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 468.36 g/mol, XLogP of 5.66, 3 rotatable bonds, 2 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)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67233321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).