[(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C13H19FN4O2 — CID 142747373

IUPAC[(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@H](NC(N)=O)[C@@H](c2cncc(F)c2)C1
InChIInChI=1S/C13H19FN4O2/c1-20-3-2-18-7-11(12(8-18)17-13(15)19)9-4-10(14)6-16-5-9/h4-6,11-12H,2-3,7-8H2,1H3,(H3,15,17,19)/t11-,12+/m1/s1
InChIKeyNRJWHPKOYWVVRA-NEPJUHHUSA-N
MW282.32 g/mol
LogP0.30
Rot. Bonds5

About [(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

[(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 142747373) has the molecular formula C13H19FN4O2 and a molecular weight of 282.32 g/mol. Its IUPAC name is [(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name[(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID142747373
Molecular FormulaC13H19FN4O2
Molecular Weight282.32 g/mol
Exact Mass282.15
IUPAC Name[(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@H](NC(N)=O)[C@@H](c2cncc(F)c2)C1
InChIInChI=1S/C13H19FN4O2/c1-20-3-2-18-7-11(12(8-18)17-13(15)19)9-4-10(14)6-16-5-9/h4-6,11-12H,2-3,7-8H2,1H3,(H3,15,17,19)/t11-,12+/m1/s1
InChIKeyNRJWHPKOYWVVRA-NEPJUHHUSA-N
XLogP0.30
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidine-3-carboxylate
CID 146550167
[(3S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 144628967
N-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]acetamide
CID 126731076
tert-butyl N-[(4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate
CID 146300570
1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
CID 118128502
1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea
CID 122424601
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea
CID 142747353
5-[[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 134213164
1-[(3S)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea
CID 163703215
[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
CID 118128720
tert-butyl N-[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 130276006
1-[(3S)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 148775096

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of [(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 142747373) is [(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for [(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for [(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@H](NC(N)=O)[C@@H](c2cncc(F)c2)C1.
What is the InChIKey of [(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is NRJWHPKOYWVVRA-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H19FN4O2/c1-20-3-2-18-7-11(12(8-18)17-13(15)19)9-4-10(14)6-16-5-9/h4-6,11-12H,2-3,7-8H2,1H3,(H3,15,17,19)/t11-,12+/m1/s1.
What are the key properties of [(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
[(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 282.32 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 142747373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).