tert-butyl (2S,4S)-4-fluoro-2-[(5-methoxy-5-oxopentoxy)methyl]pyrrolidine-1-carboxylate

C16H28FNO5 — CID 67405510

IUPACtert-butyl (2S,4S)-4-fluoro-2-[(5-methoxy-5-oxopentoxy)methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)CCCCOC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28FNO5/c1-16(2,3)23-15(20)18-10-12(17)9-13(18)11-22-8-6-5-7-14(19)21-4/h12-13H,5-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyOFTYRWCTRQNSHY-STQMWFEESA-N
MW333.40 g/mol
LogP2.69
Rot. Bonds7

About tert-butyl (2S,4S)-4-fluoro-2-[(5-methoxy-5-oxopentoxy)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-fluoro-2-[(5-methoxy-5-oxopentoxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 67405510) has the molecular formula C16H28FNO5 and a molecular weight of 333.40 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-fluoro-2-[(5-methoxy-5-oxopentoxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-fluoro-2-[(5-methoxy-5-oxopentoxy)methyl]pyrrolidine-1-carboxylate
PubChem CID67405510
Molecular FormulaC16H28FNO5
Molecular Weight333.40 g/mol
Exact Mass333.20
IUPAC Nametert-butyl (2S,4S)-4-fluoro-2-[(5-methoxy-5-oxopentoxy)methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)CCCCOC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28FNO5/c1-16(2,3)23-15(20)18-10-12(17)9-13(18)11-22-8-6-5-7-14(19)21-4/h12-13H,5-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyOFTYRWCTRQNSHY-STQMWFEESA-N
XLogP2.69
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Boc-DL-Proline ethyl ester
CID 12195585
(2S,4R)-1-tert-Butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate
CID 11806976
(2S,4S)-1-Tert-butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate
CID 10977773
1-tert-Butyl 2-ethyl 3,3-difluoropyrrolidine-1,2-dicarboxylate
CID 118865518
(2S)-1-tert-Butyl 2-ethyl 5-methoxypyrrolidine-1,2-dicarboxylate
CID 10445972
(2S)-1-tert-Butyl 2-ethyl 5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244
(S)-1-tert-Butyl 2-ethyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
1-(Tert-butyl) 2-(4,4,4-trifluorobutyl) pyrrolidine-1,2-dicarboxylate
CID 168301543
1-(Tert-butyl) 2-(6,6-difluorohexyl) pyrrolidine-1,2-dicarboxylate
CID 171341999
(S)-1-tert-butyl 2-ethyl pyrrolidine-1,2-dicarboxylate
CID 10857688
1-(1,1-Dimethylethyl) 2-methyl (2S)-5-methoxy-1,2-pyrrolidinedicarboxylate
CID 10912231
Ditert-butyl 5-hydroxypyrrolidine-1,2-dicarboxylate
CID 74950736

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-[(5-methoxy-5-oxopentoxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-[(5-methoxy-5-oxopentoxy)methyl]pyrrolidine-1-carboxylate (CID 67405510) is tert-butyl (2S,4S)-4-fluoro-2-[(5-methoxy-5-oxopentoxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-fluoro-2-[(5-methoxy-5-oxopentoxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-fluoro-2-[(5-methoxy-5-oxopentoxy)methyl]pyrrolidine-1-carboxylate is COC(=O)CCCCOC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-fluoro-2-[(5-methoxy-5-oxopentoxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is OFTYRWCTRQNSHY-STQMWFEESA-N. The full InChI is InChI=1S/C16H28FNO5/c1-16(2,3)23-15(20)18-10-12(17)9-13(18)11-22-8-6-5-7-14(19)21-4/h12-13H,5-11H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-fluoro-2-[(5-methoxy-5-oxopentoxy)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-fluoro-2-[(5-methoxy-5-oxopentoxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 333.40 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-fluoro-2-[(5-methoxy-5-oxopentoxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67405510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).