tert-butyl (2S)-2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate

C16H21ClFNO3 — CID 58580927

IUPACtert-butyl (2S)-2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C16H21ClFNO3/c1-16(2,3)22-15(21)19-6-4-5-13(19)14(20)10-7-11(17)9-12(18)8-10/h7-9,13-14,20H,4-6H2,1-3H3/t13-,14?/m0/s1
InChIKeyGNMHMBVLJKSAMZ-LSLKUGRBSA-N
MW329.80 g/mol
LogP3.91
Rot. Bonds2

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

tert-butyl (2S)-2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate (PubChem CID 58580927) has the molecular formula C16H21ClFNO3 and a molecular weight of 329.80 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
PubChem CID58580927
Molecular FormulaC16H21ClFNO3
Molecular Weight329.80 g/mol
Exact Mass329.12
IUPAC Nametert-butyl (2S)-2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C16H21ClFNO3/c1-16(2,3)22-15(21)19-6-4-5-13(19)14(20)10-7-11(17)9-12(18)8-10/h7-9,13-14,20H,4-6H2,1-3H3/t13-,14?/m0/s1
InChIKeyGNMHMBVLJKSAMZ-LSLKUGRBSA-N
XLogP3.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate (CID 58580927) is tert-butyl (2S)-2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(O)c1cc(F)cc(Cl)c1.
What is the InChIKey of tert-butyl (2S)-2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is GNMHMBVLJKSAMZ-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H21ClFNO3/c1-16(2,3)22-15(21)19-6-4-5-13(19)14(20)10-7-11(17)9-12(18)8-10/h7-9,13-14,20H,4-6H2,1-3H3/t13-,14?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 329.80 g/mol, XLogP of 3.91, 2 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-5-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58580927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).