tert-butyl (2R,4S)-4-fluoro-2-(3-pyridin-3-ylprop-2-enylcarbamoyl)pyrrolidine-1-carboxylate

C18H24FN3O3 — CID 126799893

IUPACtert-butyl (2R,4S)-4-fluoro-2-(3-pyridin-3-ylprop-2-enylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1C(=O)NCC=Cc1cccnc1
InChIInChI=1S/C18H24FN3O3/c1-18(2,3)25-17(24)22-12-14(19)10-15(22)16(23)21-9-5-7-13-6-4-8-20-11-13/h4-8,11,14-15H,9-10,12H2,1-3H3,(H,21,23)/t14-,15+/m0/s1
InChIKeyUKMJRQDHERGAKZ-LSDHHAIUSA-N
MW349.41 g/mol
LogP2.56
Rot. Bonds4

About tert-butyl (2R,4S)-4-fluoro-2-(3-pyridin-3-ylprop-2-enylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-fluoro-2-(3-pyridin-3-ylprop-2-enylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 126799893) has the molecular formula C18H24FN3O3 and a molecular weight of 349.41 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-fluoro-2-(3-pyridin-3-ylprop-2-enylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-fluoro-2-(3-pyridin-3-ylprop-2-enylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID126799893
Molecular FormulaC18H24FN3O3
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Nametert-butyl (2R,4S)-4-fluoro-2-(3-pyridin-3-ylprop-2-enylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1C(=O)NCC=Cc1cccnc1
InChIInChI=1S/C18H24FN3O3/c1-18(2,3)25-17(24)22-12-14(19)10-15(22)16(23)21-9-5-7-13-6-4-8-20-11-13/h4-8,11,14-15H,9-10,12H2,1-3H3,(H,21,23)/t14-,15+/m0/s1
InChIKeyUKMJRQDHERGAKZ-LSDHHAIUSA-N
XLogP2.56
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R,4S)-4-fluoro-2-(3-pyridin-3-ylprop-2-enylcarbamoyl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-4-fluoropyrrolidine-1-carboxylate
CID 118322540
tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126615712
tert-butyl (2S,4S)-4-fluoro-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate
CID 90181745
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
1-O-tert-butyl 2-O-phenacyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 11279573
tert-butyl (2S,4R)-2-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118019875
tert-butyl 3-(pyridin-3-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733317
methyl (E)-4-pyridin-3-ylbut-3-enoate
CID 11513847
tert-butyl (3aR,6aS)-5-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 162501997
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
tert-butyl (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 140882454
tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate
CID 88899008

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-fluoro-2-(3-pyridin-3-ylprop-2-enylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-fluoro-2-(3-pyridin-3-ylprop-2-enylcarbamoyl)pyrrolidine-1-carboxylate (CID 126799893) is tert-butyl (2R,4S)-4-fluoro-2-(3-pyridin-3-ylprop-2-enylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-fluoro-2-(3-pyridin-3-ylprop-2-enylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-fluoro-2-(3-pyridin-3-ylprop-2-enylcarbamoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1C(=O)NCC=Cc1cccnc1.
What is the InChIKey of tert-butyl (2R,4S)-4-fluoro-2-(3-pyridin-3-ylprop-2-enylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is UKMJRQDHERGAKZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H24FN3O3/c1-18(2,3)25-17(24)22-12-14(19)10-15(22)16(23)21-9-5-7-13-6-4-8-20-11-13/h4-8,11,14-15H,9-10,12H2,1-3H3,(H,21,23)/t14-,15+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-fluoro-2-(3-pyridin-3-ylprop-2-enylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-fluoro-2-(3-pyridin-3-ylprop-2-enylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 349.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-fluoro-2-(3-pyridin-3-ylprop-2-enylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 126799893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).