tert-butyl (3S)-3-[(2-chlorosulfonyl-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate

C16H21ClFNO5S — CID 86713368

IUPACtert-butyl (3S)-3-[(2-chlorosulfonyl-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OCc2cc(F)ccc2S(=O)(=O)Cl)C1
InChIInChI=1S/C16H21ClFNO5S/c1-16(2,3)24-15(20)19-7-6-13(9-19)23-10-11-8-12(18)4-5-14(11)25(17,21)22/h4-5,8,13H,6-7,9-10H2,1-3H3/t13-/m0/s1
InChIKeyFOCXZDWSJHMEEM-ZDUSSCGKSA-N
MW393.86 g/mol
LogP3.28
Rot. Bonds4

About tert-butyl (3S)-3-[(2-chlorosulfonyl-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(2-chlorosulfonyl-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate (PubChem CID 86713368) has the molecular formula C16H21ClFNO5S and a molecular weight of 393.86 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-chlorosulfonyl-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-chlorosulfonyl-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate
PubChem CID86713368
Molecular FormulaC16H21ClFNO5S
Molecular Weight393.86 g/mol
Exact Mass393.08
IUPAC Nametert-butyl (3S)-3-[(2-chlorosulfonyl-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OCc2cc(F)ccc2S(=O)(=O)Cl)C1
InChIInChI=1S/C16H21ClFNO5S/c1-16(2,3)24-15(20)19-7-6-13(9-19)23-10-11-8-12(18)4-5-14(11)25(17,21)22/h4-5,8,13H,6-7,9-10H2,1-3H3/t13-/m0/s1
InChIKeyFOCXZDWSJHMEEM-ZDUSSCGKSA-N
XLogP3.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-chlorosulfonyl-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-chlorosulfonyl-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate (CID 86713368) is tert-butyl (3S)-3-[(2-chlorosulfonyl-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-chlorosulfonyl-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-chlorosulfonyl-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](OCc2cc(F)ccc2S(=O)(=O)Cl)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2-chlorosulfonyl-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate?
The InChIKey is FOCXZDWSJHMEEM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21ClFNO5S/c1-16(2,3)24-15(20)19-7-6-13(9-19)23-10-11-8-12(18)4-5-14(11)25(17,21)22/h4-5,8,13H,6-7,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-chlorosulfonyl-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(2-chlorosulfonyl-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate has a molecular weight of 393.86 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-chlorosulfonyl-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86713368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).