2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate

C16H28FNO5 — CID 126670939

IUPAC2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@](F)(COC)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28FNO5/c1-6-7-8-22-13(19)12-9-16(17,11-21-5)10-18(12)14(20)23-15(2,3)4/h12H,6-11H2,1-5H3/t12-,16+/m0/s1
InChIKeyITXXKBZLAZXONS-BLLLJJGKSA-N
MW333.40 g/mol
LogP2.69
Rot. Bonds6

About 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate

2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 126670939) has the molecular formula C16H28FNO5 and a molecular weight of 333.40 g/mol. Its IUPAC name is 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID126670939
Molecular FormulaC16H28FNO5
Molecular Weight333.40 g/mol
Exact Mass333.20
IUPAC Name2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@](F)(COC)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28FNO5/c1-6-7-8-22-13(19)12-9-16(17,11-21-5)10-18(12)14(20)23-15(2,3)4/h12H,6-11H2,1-5H3/t12-,16+/m0/s1
InChIKeyITXXKBZLAZXONS-BLLLJJGKSA-N
XLogP2.69
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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
1,2-Pyrrolidinedicarboxylic acid, 4-(methoxymethyl)-, 1-(1,1-dimethylethyl) ester, (2S,4S)-
CID 69672059
1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-(hydroxymethyl)-1,2-pyrrolidinedicarboxylate
CID 69675038
1,2,4-Pyrrolidinetricarboxylic acid, 1-(1,1-dimethylethyl) 2,4-dimethyl ester, (2S,4S)-
CID 10850830
(2S,4R)-1-tert-Butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate
CID 11806976
1,2-Pyrrolidinedicarboxylic acid, 4-(hydroxymethyl)-, 1-(1,1-dimethylethyl) ester, (2S,4S)-
CID 53740272
(2S,4S)-1-Tert-butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate
CID 10977773
Methyl (2S,4S)-1-Boc-4-trifluoromethylpyrrolidine-2-carboxylate
CID 34174919
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

Frequently Asked Questions

What is the IUPAC name of 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate (CID 126670939) is 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate is CCCCOC(=O)[C@@H]1C[C@](F)(COC)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is ITXXKBZLAZXONS-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H28FNO5/c1-6-7-8-22-13(19)12-9-16(17,11-21-5)10-18(12)14(20)23-15(2,3)4/h12H,6-11H2,1-5H3/t12-,16+/m0/s1.
What are the key properties of 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 333.40 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 126670939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).