tert-butyl (2S)-2-[[1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)propyl]amino]pyrrolidine-1-carboxylate

C20H31ClFN3O2 — CID 69180580

IUPACtert-butyl (2S)-2-[[1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)propyl]amino]pyrrolidine-1-carboxylate
SMILESCN(C)CCC(N[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H31ClFN3O2/c1-20(2,3)27-19(26)25-11-6-7-18(25)23-17(10-12-24(4)5)14-8-9-16(22)15(21)13-14/h8-9,13,17-18,23H,6-7,10-12H2,1-5H3/t17?,18-/m0/s1
InChIKeyLZMUEWNGPPRYCS-ZVAWYAOSSA-N
MW399.94 g/mol
LogP4.42
Rot. Bonds6

About tert-butyl (2S)-2-[[1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)propyl]amino]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)propyl]amino]pyrrolidine-1-carboxylate (PubChem CID 69180580) has the molecular formula C20H31ClFN3O2 and a molecular weight of 399.94 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)propyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)propyl]amino]pyrrolidine-1-carboxylate
PubChem CID69180580
Molecular FormulaC20H31ClFN3O2
Molecular Weight399.94 g/mol
Exact Mass399.21
IUPAC Nametert-butyl (2S)-2-[[1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)propyl]amino]pyrrolidine-1-carboxylate
SMILESCN(C)CCC(N[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H31ClFN3O2/c1-20(2,3)27-19(26)25-11-6-7-18(25)23-17(10-12-24(4)5)14-8-9-16(22)15(21)13-14/h8-9,13,17-18,23H,6-7,10-12H2,1-5H3/t17?,18-/m0/s1
InChIKeyLZMUEWNGPPRYCS-ZVAWYAOSSA-N
XLogP4.42
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.94
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)propyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)propyl]amino]pyrrolidine-1-carboxylate (CID 69180580) is tert-butyl (2S)-2-[[1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)propyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)propyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)propyl]amino]pyrrolidine-1-carboxylate is CN(C)CCC(N[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccc(F)c(Cl)c1.
What is the InChIKey of tert-butyl (2S)-2-[[1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)propyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is LZMUEWNGPPRYCS-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H31ClFN3O2/c1-20(2,3)27-19(26)25-11-6-7-18(25)23-17(10-12-24(4)5)14-8-9-16(22)15(21)13-14/h8-9,13,17-18,23H,6-7,10-12H2,1-5H3/t17?,18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)propyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)propyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 399.94 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)propyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69180580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).