tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate

C10H16FNO3 — CID 10878587

IUPACtert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)F
InChIInChI=1S/C10H16FNO3/c1-10(2,3)15-9(14)12-6-4-5-7(12)8(11)13/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyRLLDWLDLVBZKES-ZETCQYMHSA-N
MW217.24 g/mol
LogP1.88
Rot. Bonds1

About tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate (PubChem CID 10878587) has the molecular formula C10H16FNO3 and a molecular weight of 217.24 g/mol. Its IUPAC name is tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
PubChem CID10878587
Molecular FormulaC10H16FNO3
Molecular Weight217.24 g/mol
Exact Mass217.11
IUPAC Nametert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)F
InChIInChI=1S/C10H16FNO3/c1-10(2,3)15-9(14)12-6-4-5-7(12)8(11)13/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyRLLDWLDLVBZKES-ZETCQYMHSA-N
XLogP1.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 165389383
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
tert-butyl 2-carbonocyanidoylpyrrolidine-1-carboxylate
CID 130156507
(2S)-1-[(2R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124604992
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate (CID 10878587) is tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)F.
What is the InChIKey of tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate?
The InChIKey is RLLDWLDLVBZKES-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16FNO3/c1-10(2,3)15-9(14)12-6-4-5-7(12)8(11)13/h7H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate has a molecular weight of 217.24 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10878587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).