tert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate

C16H22FN3O3 — CID 129067461

IUPACtert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2ncccc2F)C1
InChIInChI=1S/C16H22FN3O3/c1-16(2,3)23-15(22)20-8-6-11(10-20)14(21)19-9-13-12(17)5-4-7-18-13/h4-5,7,11H,6,8-10H2,1-3H3,(H,19,21)
InChIKeyWOLSFMZOABUJBT-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.09
Rot. Bonds3

About tert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 129067461) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is tert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID129067461
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Nametert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2ncccc2F)C1
InChIInChI=1S/C16H22FN3O3/c1-16(2,3)23-15(22)20-8-6-11(10-20)14(21)19-9-13-12(17)5-4-7-18-13/h4-5,7,11H,6,8-10H2,1-3H3,(H,19,21)
InChIKeyWOLSFMZOABUJBT-UHFFFAOYSA-N
XLogP2.09
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99857975
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-1-carboxylate;sulfane
CID 161175121
tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate
CID 67294567
tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 71630780
tert-butyl (3R)-3-[(2-cyclopentyloxy-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate
CID 51941848
tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317
tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51218821
tert-butyl (3S)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 142744147
tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
CID 107091983
tert-butyl (3R)-3-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97351178
tert-butyl 4-[(3-methyl-2-pyridinyl)methylamino]piperidine-1-carboxylate
CID 67272176
tert-butyl 4-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methylamino]piperidine-1-carboxylate
CID 67272145

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate (CID 129067461) is tert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ncccc2F)C1.
What is the InChIKey of tert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is WOLSFMZOABUJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-16(2,3)23-15(22)20-8-6-11(10-20)14(21)19-9-13-12(17)5-4-7-18-13/h4-5,7,11H,6,8-10H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 323.37 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129067461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).