1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(3-fluoro-4-pyridinyl)urea

C15H22FN3O2 — CID 128999282

IUPAC1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(3-fluoro-4-pyridinyl)urea
SMILESCC(C)(C)[C@H]1OCC[C@@H]1CNC(=O)Nc1ccncc1F
InChIInChI=1S/C15H22FN3O2/c1-15(2,3)13-10(5-7-21-13)8-18-14(20)19-12-4-6-17-9-11(12)16/h4,6,9-10,13H,5,7-8H2,1-3H3,(H2,17,18,19,20)/t10-,13+/m1/s1
InChIKeyBJBNRXWMWMAHPF-MFKMUULPSA-N
MW295.36 g/mol
LogP2.79
Rot. Bonds3

About 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(3-fluoro-4-pyridinyl)urea

1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(3-fluoro-4-pyridinyl)urea (PubChem CID 128999282) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(3-fluoro-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(3-fluoro-4-pyridinyl)urea
PubChem CID128999282
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Name1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(3-fluoro-4-pyridinyl)urea
SMILESCC(C)(C)[C@H]1OCC[C@@H]1CNC(=O)Nc1ccncc1F
InChIInChI=1S/C15H22FN3O2/c1-15(2,3)13-10(5-7-21-13)8-18-14(20)19-12-4-6-17-9-11(12)16/h4,6,9-10,13H,5,7-8H2,1-3H3,(H2,17,18,19,20)/t10-,13+/m1/s1
InChIKeyBJBNRXWMWMAHPF-MFKMUULPSA-N
XLogP2.79
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(4-methyl-3-pyridinyl)urea
CID 128996574
N-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-fluoropyridine-4-carboxamide
CID 129003469
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(methoxymethyl)phenyl]urea
CID 99827847
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea
CID 128999486
1-(3-fluoro-4-pyridinyl)-3-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea
CID 128992914
tert-butyl 2-[(3-fluoro-4-pyridinyl)carbamoylamino]acetate
CID 122141871
1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-(pyridin-4-ylmethyl)methanamine
CID 129005255
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]urea
CID 86817437
1-(3-fluoro-4-pyridinyl)-3-(3-hydroxybutyl)urea
CID 75522495
N-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-5-ethylfuran-2-carboxamide
CID 129003470
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
CID 129492497
N-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-1,2,5-thiadiazole-3-carboxamide
CID 129001929

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(3-fluoro-4-pyridinyl)urea?
The IUPAC name of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(3-fluoro-4-pyridinyl)urea (CID 128999282) is 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(3-fluoro-4-pyridinyl)urea.
What is the SMILES notation for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(3-fluoro-4-pyridinyl)urea?
The canonical SMILES for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(3-fluoro-4-pyridinyl)urea is CC(C)(C)[C@H]1OCC[C@@H]1CNC(=O)Nc1ccncc1F.
What is the InChIKey of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(3-fluoro-4-pyridinyl)urea?
The InChIKey is BJBNRXWMWMAHPF-MFKMUULPSA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-15(2,3)13-10(5-7-21-13)8-18-14(20)19-12-4-6-17-9-11(12)16/h4,6,9-10,13H,5,7-8H2,1-3H3,(H2,17,18,19,20)/t10-,13+/m1/s1.
What are the key properties of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(3-fluoro-4-pyridinyl)urea?
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(3-fluoro-4-pyridinyl)urea has a molecular weight of 295.36 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(3-fluoro-4-pyridinyl)urea is sourced from PubChem (CID 128999282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).