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

C29H38ClF5N6O6 — CID 158375979

IUPACtert-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]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/C11H14FN3O.C10H20N2O2.C6H3ClFNO.C2HF3O2/c1-13-9-4-5-15(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/h2-3,6,9,13H,4-5,7H2,1H3;8,11H,5-7H2,1-4H3;1-3H;(H,6,7)/t9-;8-;;/m00../s1
InChIKeyHDWGKSBCLKJISW-FTESIAPGSA-N
MW697.10 g/mol
LogP4.10
Rot. Bonds4

About 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-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 158375979) has the molecular formula C29H38ClF5N6O6 and a molecular weight of 697.10 g/mol. Its IUPAC name is 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-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 CID158375979
Molecular FormulaC29H38ClF5N6O6
Molecular Weight697.10 g/mol
Exact Mass696.25
IUPAC Nametert-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]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/C11H14FN3O.C10H20N2O2.C6H3ClFNO.C2HF3O2/c1-13-9-4-5-15(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/h2-3,6,9,13H,4-5,7H2,1H3;8,11H,5-7H2,1-4H3;1-3H;(H,6,7)/t9-;8-;;/m00../s1
InChIKeyHDWGKSBCLKJISW-FTESIAPGSA-N
XLogP4.10
TPSA154.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.10
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-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) is 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-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-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]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-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 HDWGKSBCLKJISW-FTESIAPGSA-N. The full InChI is InChI=1S/C11H14FN3O.C10H20N2O2.C6H3ClFNO.C2HF3O2/c1-13-9-4-5-15(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/h2-3,6,9,13H,4-5,7H2,1H3;8,11H,5-7H2,1-4H3;1-3H;(H,6,7)/t9-;8-;;/m00../s1.
What are the key properties of 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-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 697.10 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 158375979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).