tert-butyl N-[(3S)-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-yl]carbamate

C14H20FN3O2 — CID 66855068

IUPACtert-butyl N-[(3S)-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(F)nc2)C1
InChIInChI=1S/C14H20FN3O2/c1-14(2,3)20-13(19)17-10-6-7-18(9-10)11-4-5-12(15)16-8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,19)/t10-/m0/s1
InChIKeyFXNSQEBXXKAWLR-JTQLQIEISA-N
MW281.33 g/mol
LogP2.32
Rot. Bonds2

About tert-butyl N-[(3S)-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-yl]carbamate (PubChem CID 66855068) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-yl]carbamate
PubChem CID66855068
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Nametert-butyl N-[(3S)-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(F)nc2)C1
InChIInChI=1S/C14H20FN3O2/c1-14(2,3)20-13(19)17-10-6-7-18(9-10)11-4-5-12(15)16-8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,19)/t10-/m0/s1
InChIKeyFXNSQEBXXKAWLR-JTQLQIEISA-N
XLogP2.32
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-yl]carbamate (CID 66855068) is tert-butyl N-[(3S)-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(F)nc2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-yl]carbamate?
The InChIKey is FXNSQEBXXKAWLR-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-14(2,3)20-13(19)17-10-6-7-18(9-10)11-4-5-12(15)16-8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,19)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-yl]carbamate has a molecular weight of 281.33 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 66855068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).