tert-butyl 3-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine-1-carboxylate

C16H21ClFNO3 — CID 67402089

IUPACtert-butyl 3-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine-1-carboxylate
SMILESCOC1(c2ccc(F)c(Cl)c2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H21ClFNO3/c1-15(2,3)22-14(20)19-8-7-16(10-19,21-4)11-5-6-13(18)12(17)9-11/h5-6,9H,7-8,10H2,1-4H3
InChIKeySZPVHBSJLGGPAG-UHFFFAOYSA-N
MW329.80 g/mol
LogP3.96
Rot. Bonds2

About tert-butyl 3-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine-1-carboxylate

tert-butyl 3-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine-1-carboxylate (PubChem CID 67402089) has the molecular formula C16H21ClFNO3 and a molecular weight of 329.80 g/mol. Its IUPAC name is tert-butyl 3-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine-1-carboxylate
PubChem CID67402089
Molecular FormulaC16H21ClFNO3
Molecular Weight329.80 g/mol
Exact Mass329.12
IUPAC Nametert-butyl 3-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine-1-carboxylate
SMILESCOC1(c2ccc(F)c(Cl)c2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H21ClFNO3/c1-15(2,3)22-14(20)19-8-7-16(10-19,21-4)11-5-6-13(18)12(17)9-11/h5-6,9H,7-8,10H2,1-4H3
InChIKeySZPVHBSJLGGPAG-UHFFFAOYSA-N
XLogP3.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine-1-carboxylate (CID 67402089) is tert-butyl 3-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine-1-carboxylate is COC1(c2ccc(F)c(Cl)c2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine-1-carboxylate?
The InChIKey is SZPVHBSJLGGPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO3/c1-15(2,3)22-14(20)19-8-7-16(10-19,21-4)11-5-6-13(18)12(17)9-11/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 3-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine-1-carboxylate?
tert-butyl 3-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine-1-carboxylate has a molecular weight of 329.80 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 67402089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).