butyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate

C15H22FN3O2 — CID 90300770

IUPACbutyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(CN2CCC(F)C2)cn1
InChIInChI=1S/C15H22FN3O2/c1-2-3-8-21-15(20)18-14-5-4-12(9-17-14)10-19-7-6-13(16)11-19/h4-5,9,13H,2-3,6-8,10-11H2,1H3,(H,17,18,20)
InChIKeyMOPKPRZWDMESMJ-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.97
Rot. Bonds6

About butyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate

butyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate (PubChem CID 90300770) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is butyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namebutyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate
PubChem CID90300770
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Namebutyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(CN2CCC(F)C2)cn1
InChIInChI=1S/C15H22FN3O2/c1-2-3-8-21-15(20)18-14-5-4-12(9-17-14)10-19-7-6-13(16)11-19/h4-5,9,13H,2-3,6-8,10-11H2,1H3,(H,17,18,20)
InChIKeyMOPKPRZWDMESMJ-UHFFFAOYSA-N
XLogP2.97
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate?
The IUPAC name of butyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate (CID 90300770) is butyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for butyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate?
The canonical SMILES for butyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate is CCCCOC(=O)Nc1ccc(CN2CCC(F)C2)cn1.
What is the InChIKey of butyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate?
The InChIKey is MOPKPRZWDMESMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-2-3-8-21-15(20)18-14-5-4-12(9-17-14)10-19-7-6-13(16)11-19/h4-5,9,13H,2-3,6-8,10-11H2,1H3,(H,17,18,20).
What are the key properties of butyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate?
butyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate has a molecular weight of 295.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 90300770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).