tert-butyl N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;6-fluoropyridine-3-carbonyl chloride;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C45H60ClF6N9O9 — CID 163908146

IUPACtert-butyl N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;6-fluoropyridine-3-carbonyl chloride;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.CN(C(=O)OC(C)(C)C)[C@H]1CCNC1.CN[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.O=C(Cl)c1ccc(F)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22FN3O3.C11H14FN3O.C10H20N2O2.C6H3ClFNO.C2HF3O2/c1-16(2,3)23-15(22)19(4)12-7-8-20(10-12)14(21)11-5-6-13(17)18-9-11;1-13-9-4-5-15(7-9)11(16)8-2-3-10(12)14-6-8;1-10(2,3)14-9(13)12(4)8-5-6-11-7-8;7-6(10)4-1-2-5(8)9-3-4;3-2(4,5)1(6)7/h5-6,9,12H,7-8,10H2,1-4H3;2-3,6,9,13H,4-5,7H2,1H3;8,11H,5-7H2,1-4H3;1-3H;(H,6,7)/t12-;9-;8-;;/m000../s1
InChIKeyNNEXPASCKBTVBE-XLCPERDUSA-N
MW1020.47 g/mol
LogP6.40
Rot. Bonds6

About tert-butyl N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;6-fluoropyridine-3-carbonyl chloride;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid

tert-butyl N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;6-fluoropyridine-3-carbonyl chloride;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 163908146) has the molecular formula C45H60ClF6N9O9 and a molecular weight of 1020.47 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;6-fluoropyridine-3-carbonyl chloride;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;6-fluoropyridine-3-carbonyl chloride;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID163908146
Molecular FormulaC45H60ClF6N9O9
Molecular Weight1020.47 g/mol
Exact Mass1019.41
IUPAC Nametert-butyl N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;6-fluoropyridine-3-carbonyl chloride;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.CN(C(=O)OC(C)(C)C)[C@H]1CCNC1.CN[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.O=C(Cl)c1ccc(F)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22FN3O3.C11H14FN3O.C10H20N2O2.C6H3ClFNO.C2HF3O2/c1-16(2,3)23-15(22)19(4)12-7-8-20(10-12)14(21)11-5-6-13(17)18-9-11;1-13-9-4-5-15(7-9)11(16)8-2-3-10(12)14-6-8;1-10(2,3)14-9(13)12(4)8-5-6-11-7-8;7-6(10)4-1-2-5(8)9-3-4;3-2(4,5)1(6)7/h5-6,9,12H,7-8,10H2,1-4H3;2-3,6,9,13H,4-5,7H2,1H3;8,11H,5-7H2,1-4H3;1-3H;(H,6,7)/t12-;9-;8-;;/m000../s1
InChIKeyNNEXPASCKBTVBE-XLCPERDUSA-N
XLogP6.40
TPSA216.80 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.47
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

cyclopropanecarbonyl chloride;N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcyclopropanecarboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 157413452
tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;6-fluoropyridine-3-carbonyl chloride;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 158375979
tert-butyl N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;6-fluoropyridine-3-carbonyl chloride;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;methane;2,2,2-trifluoroacetic acid
CID 163476554
tert-butyl (3S)-3-(pyridine-3-carbonylamino)pyrrolidine-1-carboxylate;pyridine-3-carbonyl chloride;hydrochloride
CID 157257715
(3-aminopyrrolidin-1-yl)-pyridin-3-ylmethanone;tert-butyl N-cyclopentylcarbamate;tert-butyl N-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]carbamate;pyridine-3-carboxylic acid
CID 158008964
6-fluoropyridine-3-carbonyl chloride;N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]acetamide;hydrochloride
CID 161832244
tert-butyl N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;6-fluoropyridine-3-carboxylic acid;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 164025635

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;6-fluoropyridine-3-carbonyl chloride;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;6-fluoropyridine-3-carbonyl chloride;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 163908146) is tert-butyl N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;6-fluoropyridine-3-carbonyl chloride;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;6-fluoropyridine-3-carbonyl chloride;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;6-fluoropyridine-3-carbonyl chloride;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid is CN(C(=O)OC(C)(C)C)[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.CN(C(=O)OC(C)(C)C)[C@H]1CCNC1.CN[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.O=C(Cl)c1ccc(F)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;6-fluoropyridine-3-carbonyl chloride;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is NNEXPASCKBTVBE-XLCPERDUSA-N. The full InChI is InChI=1S/C16H22FN3O3.C11H14FN3O.C10H20N2O2.C6H3ClFNO.C2HF3O2/c1-16(2,3)23-15(22)19(4)12-7-8-20(10-12)14(21)11-5-6-13(17)18-9-11;1-13-9-4-5-15(7-9)11(16)8-2-3-10(12)14-6-8;1-10(2,3)14-9(13)12(4)8-5-6-11-7-8;7-6(10)4-1-2-5(8)9-3-4;3-2(4,5)1(6)7/h5-6,9,12H,7-8,10H2,1-4H3;2-3,6,9,13H,4-5,7H2,1H3;8,11H,5-7H2,1-4H3;1-3H;(H,6,7)/t12-;9-;8-;;/m000../s1.
What are the key properties of tert-butyl N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;6-fluoropyridine-3-carbonyl chloride;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
tert-butyl N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;6-fluoropyridine-3-carbonyl chloride;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 1020.47 g/mol, XLogP of 6.40, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;6-fluoropyridine-3-carbonyl chloride;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163908146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).