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

C21H30ClFN2O2 — CID 66657160

IUPACtert-butyl 3-[[1-(3-chloro-4-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC2(c3ccc(F)c(Cl)c3)CCCCC2)C1
InChIInChI=1S/C21H30ClFN2O2/c1-20(2,3)27-19(26)25-12-9-16(14-25)24-21(10-5-4-6-11-21)15-7-8-18(23)17(22)13-15/h7-8,13,16,24H,4-6,9-12,14H2,1-3H3
InChIKeyVXNVCWHVUDDNAR-UHFFFAOYSA-N
MW396.93 g/mol
LogP5.24
Rot. Bonds3

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

tert-butyl 3-[[1-(3-chloro-4-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate (PubChem CID 66657160) has the molecular formula C21H30ClFN2O2 and a molecular weight of 396.93 g/mol. Its IUPAC name is tert-butyl 3-[[1-(3-chloro-4-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-(3-chloro-4-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
PubChem CID66657160
Molecular FormulaC21H30ClFN2O2
Molecular Weight396.93 g/mol
Exact Mass396.20
IUPAC Nametert-butyl 3-[[1-(3-chloro-4-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC2(c3ccc(F)c(Cl)c3)CCCCC2)C1
InChIInChI=1S/C21H30ClFN2O2/c1-20(2,3)27-19(26)25-12-9-16(14-25)24-21(10-5-4-6-11-21)15-7-8-18(23)17(22)13-15/h7-8,13,16,24H,4-6,9-12,14H2,1-3H3
InChIKeyVXNVCWHVUDDNAR-UHFFFAOYSA-N
XLogP5.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.93
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[[1-(3-chloro-4-fluorophenyl)cyclohexyl]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 3-[[1-(3-chloro-4-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[1-(3-chloro-4-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate (CID 66657160) is tert-butyl 3-[[1-(3-chloro-4-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-(3-chloro-4-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-(3-chloro-4-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC2(c3ccc(F)c(Cl)c3)CCCCC2)C1.
What is the InChIKey of tert-butyl 3-[[1-(3-chloro-4-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is VXNVCWHVUDDNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClFN2O2/c1-20(2,3)27-19(26)25-12-9-16(14-25)24-21(10-5-4-6-11-21)15-7-8-18(23)17(22)13-15/h7-8,13,16,24H,4-6,9-12,14H2,1-3H3.
What are the key properties of tert-butyl 3-[[1-(3-chloro-4-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[1-(3-chloro-4-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 396.93 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-(3-chloro-4-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66657160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).