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

C18H25Cl2FN2O2 — CID 69179107

IUPACtert-butyl (2S)-2-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1NC(CCCl)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H25Cl2FN2O2/c1-18(2,3)25-17(24)23-10-4-5-16(23)22-15(8-9-19)12-6-7-14(21)13(20)11-12/h6-7,11,15-16,22H,4-5,8-10H2,1-3H3/t15?,16-/m0/s1
InChIKeySHNBGWGXHDHATO-LYKKTTPLSA-N
MW391.31 g/mol
LogP5.10
Rot. Bonds5

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

tert-butyl (2S)-2-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate (PubChem CID 69179107) has the molecular formula C18H25Cl2FN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate
PubChem CID69179107
Molecular FormulaC18H25Cl2FN2O2
Molecular Weight391.31 g/mol
Exact Mass390.13
IUPAC Nametert-butyl (2S)-2-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1NC(CCCl)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H25Cl2FN2O2/c1-18(2,3)25-17(24)23-10-4-5-16(23)22-15(8-9-19)12-6-7-14(21)13(20)11-12/h6-7,11,15-16,22H,4-5,8-10H2,1-3H3/t15?,16-/m0/s1
InChIKeySHNBGWGXHDHATO-LYKKTTPLSA-N
XLogP5.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate (CID 69179107) is tert-butyl (2S)-2-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1NC(CCCl)c1ccc(F)c(Cl)c1.
What is the InChIKey of tert-butyl (2S)-2-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is SHNBGWGXHDHATO-LYKKTTPLSA-N. The full InChI is InChI=1S/C18H25Cl2FN2O2/c1-18(2,3)25-17(24)23-10-4-5-16(23)22-15(8-9-19)12-6-7-14(21)13(20)11-12/h6-7,11,15-16,22H,4-5,8-10H2,1-3H3/t15?,16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 391.31 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69179107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).