2-O-butyl 1-O-tert-butyl (2S,4S)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-1,2-dicarboxylate

C17H31FN2O4 — CID 126670857

IUPAC2-O-butyl 1-O-tert-butyl (2S,4S)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@](F)(CN(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31FN2O4/c1-7-8-9-23-14(21)13-10-17(18,11-19(5)6)12-20(13)15(22)24-16(2,3)4/h13H,7-12H2,1-6H3/t13-,17-/m0/s1
InChIKeyJWWFBANVMAVFPP-GUYCJALGSA-N
MW346.44 g/mol
LogP2.61
Rot. Bonds6

About 2-O-butyl 1-O-tert-butyl (2S,4S)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-1,2-dicarboxylate

2-O-butyl 1-O-tert-butyl (2S,4S)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-1,2-dicarboxylate (PubChem CID 126670857) has the molecular formula C17H31FN2O4 and a molecular weight of 346.44 g/mol. Its IUPAC name is 2-O-butyl 1-O-tert-butyl (2S,4S)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-butyl 1-O-tert-butyl (2S,4S)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-1,2-dicarboxylate
PubChem CID126670857
Molecular FormulaC17H31FN2O4
Molecular Weight346.44 g/mol
Exact Mass346.23
IUPAC Name2-O-butyl 1-O-tert-butyl (2S,4S)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@](F)(CN(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31FN2O4/c1-7-8-9-23-14(21)13-10-17(18,11-19(5)6)12-20(13)15(22)24-16(2,3)4/h13H,7-12H2,1-6H3/t13-,17-/m0/s1
InChIKeyJWWFBANVMAVFPP-GUYCJALGSA-N
XLogP2.61
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.61
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

(2S,4S)-4-[(dimethylamino)methyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 126623127
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 126653832
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(2-methylsulfonyloxyethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 169197747
1-O-tert-butyl 2-O-hexyl 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 170975970
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 126622881
2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate
CID 129090457
2-O-butyl 1-O-tert-butyl (2S)-4-[(1R)-1-fluoro-2-hydroxyethyl]azetidine-1,2-dicarboxylate
CID 126670667
3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate
CID 71154758
2-O-tert-butyl 3-O-nonyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate
CID 162432833
2-O-benzyl 1-O-tert-butyl (4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate
CID 126642822

Frequently Asked Questions

What is the IUPAC name of 2-O-butyl 1-O-tert-butyl (2S,4S)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-butyl 1-O-tert-butyl (2S,4S)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-1,2-dicarboxylate (CID 126670857) is 2-O-butyl 1-O-tert-butyl (2S,4S)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-butyl 1-O-tert-butyl (2S,4S)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-butyl 1-O-tert-butyl (2S,4S)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-1,2-dicarboxylate is CCCCOC(=O)[C@@H]1C[C@](F)(CN(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-butyl 1-O-tert-butyl (2S,4S)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-1,2-dicarboxylate?
The InChIKey is JWWFBANVMAVFPP-GUYCJALGSA-N. The full InChI is InChI=1S/C17H31FN2O4/c1-7-8-9-23-14(21)13-10-17(18,11-19(5)6)12-20(13)15(22)24-16(2,3)4/h13H,7-12H2,1-6H3/t13-,17-/m0/s1.
What are the key properties of 2-O-butyl 1-O-tert-butyl (2S,4S)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-1,2-dicarboxylate?
2-O-butyl 1-O-tert-butyl (2S,4S)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-1,2-dicarboxylate has a molecular weight of 346.44 g/mol, XLogP of 2.61, 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,4S)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 126670857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).