tert-butyl 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylate

C19H25ClFN3O4 — CID 18623752

IUPACtert-butyl 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylate
SMILESCC(NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CC(F)CC1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25ClFN3O4/c1-10(23-16(25)11-5-6-14(22)13(20)7-11)17(26)24-9-12(21)8-15(24)18(27)28-19(2,3)4/h5-7,10,12,15H,8-9,22H2,1-4H3,(H,23,25)
InChIKeyJHCJLRRIONJUFA-UHFFFAOYSA-N
MW413.88 g/mol
LogP2.32
Rot. Bonds4

About tert-butyl 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylate

tert-butyl 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylate (PubChem CID 18623752) has the molecular formula C19H25ClFN3O4 and a molecular weight of 413.88 g/mol. Its IUPAC name is tert-butyl 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylate
PubChem CID18623752
Molecular FormulaC19H25ClFN3O4
Molecular Weight413.88 g/mol
Exact Mass413.15
IUPAC Nametert-butyl 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylate
SMILESCC(NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CC(F)CC1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25ClFN3O4/c1-10(23-16(25)11-5-6-14(22)13(20)7-11)17(26)24-9-12(21)8-15(24)18(27)28-19(2,3)4/h5-7,10,12,15H,8-9,22H2,1-4H3,(H,23,25)
InChIKeyJHCJLRRIONJUFA-UHFFFAOYSA-N
XLogP2.32
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-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 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylate (CID 18623752) is tert-butyl 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylate is CC(NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CC(F)CC1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylate?
The InChIKey is JHCJLRRIONJUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFN3O4/c1-10(23-16(25)11-5-6-14(22)13(20)7-11)17(26)24-9-12(21)8-15(24)18(27)28-19(2,3)4/h5-7,10,12,15H,8-9,22H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylate?
tert-butyl 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylate has a molecular weight of 413.88 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 18623752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).