tert-butyl (3S)-3-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate

C18H25Cl2FN2O2 — CID 66657231

IUPACtert-butyl (3S)-3-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(CCCl)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C18H25Cl2FN2O2/c1-18(2,3)25-17(24)23-9-7-13(11-23)22-16(6-8-19)12-4-5-15(21)14(20)10-12/h4-5,10,13,16,22H,6-9,11H2,1-3H3/t13-,16?/m0/s1
InChIKeyWEAAGSZTMSFDIG-KNVGNIICSA-N
MW391.31 g/mol
LogP4.75
Rot. Bonds5

About tert-butyl (3S)-3-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate (PubChem CID 66657231) has the molecular formula C18H25Cl2FN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate
PubChem CID66657231
Molecular FormulaC18H25Cl2FN2O2
Molecular Weight391.31 g/mol
Exact Mass390.13
IUPAC Nametert-butyl (3S)-3-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(CCCl)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C18H25Cl2FN2O2/c1-18(2,3)25-17(24)23-9-7-13(11-23)22-16(6-8-19)12-4-5-15(21)14(20)10-12/h4-5,10,13,16,22H,6-9,11H2,1-3H3/t13-,16?/m0/s1
InChIKeyWEAAGSZTMSFDIG-KNVGNIICSA-N
XLogP4.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]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)-3-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate (CID 66657231) is tert-butyl (3S)-3-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](NC(CCCl)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is WEAAGSZTMSFDIG-KNVGNIICSA-N. The full InChI is InChI=1S/C18H25Cl2FN2O2/c1-18(2,3)25-17(24)23-9-7-13(11-23)22-16(6-8-19)12-4-5-15(21)14(20)10-12/h4-5,10,13,16,22H,6-9,11H2,1-3H3/t13-,16?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 391.31 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66657231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).