(2S,4S)-1-(5-fluoro-1,3-benzoxazol-2-yl)-4-methoxypyrrolidine-2-carboxamide

C13H14FN3O3 — CID 128978284

IUPAC(2S,4S)-1-(5-fluoro-1,3-benzoxazol-2-yl)-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(c2nc3cc(F)ccc3o2)C1
InChIInChI=1S/C13H14FN3O3/c1-19-8-5-10(12(15)18)17(6-8)13-16-9-4-7(14)2-3-11(9)20-13/h2-4,8,10H,5-6H2,1H3,(H2,15,18)/t8-,10-/m0/s1
InChIKeyFYURYGQOXMNOFJ-WPRPVWTQSA-N
MW279.27 g/mol
LogP1.05
Rot. Bonds3

About (2S,4S)-1-(5-fluoro-1,3-benzoxazol-2-yl)-4-methoxypyrrolidine-2-carboxamide

(2S,4S)-1-(5-fluoro-1,3-benzoxazol-2-yl)-4-methoxypyrrolidine-2-carboxamide (PubChem CID 128978284) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is (2S,4S)-1-(5-fluoro-1,3-benzoxazol-2-yl)-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(5-fluoro-1,3-benzoxazol-2-yl)-4-methoxypyrrolidine-2-carboxamide
PubChem CID128978284
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name(2S,4S)-1-(5-fluoro-1,3-benzoxazol-2-yl)-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(c2nc3cc(F)ccc3o2)C1
InChIInChI=1S/C13H14FN3O3/c1-19-8-5-10(12(15)18)17(6-8)13-16-9-4-7(14)2-3-11(9)20-13/h2-4,8,10H,5-6H2,1H3,(H2,15,18)/t8-,10-/m0/s1
InChIKeyFYURYGQOXMNOFJ-WPRPVWTQSA-N
XLogP1.05
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,4R)-1-(5-fluoro-1,3-benzoxazol-2-yl)-4-methoxypyrrolidin-2-yl]methanol
CID 128978147
(2S,4S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-methoxypyrrolidine-2-carboxamide
CID 128978231
(2S,4S)-1-(3-fluoro-2-pyridinyl)-4-methoxypyrrolidine-2-carboxamide
CID 128978202
(2S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide
CID 128983598
(2S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide
CID 128979806
(2S,4S)-1-(3-chloro-2-pyridinyl)-4-methoxypyrrolidine-2-carboxamide
CID 128978229
(2S,4S)-4-methoxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 128978423
1-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidine-3,4-dicarboxamide
CID 126836087
1-(5-fluoro-1,3-benzoxazol-2-yl)-3-methylpiperidin-4-one
CID 133497405
[(2S,4R)-1-(7-fluoroquinolin-2-yl)-4-methoxypyrrolidin-2-yl]methanol
CID 128978432
1-[4-(5-fluoro-1,3-benzoxazol-2-yl)morpholin-3-yl]propan-2-ol
CID 133476040
2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]propanoic acid
CID 82167709

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(5-fluoro-1,3-benzoxazol-2-yl)-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(5-fluoro-1,3-benzoxazol-2-yl)-4-methoxypyrrolidine-2-carboxamide (CID 128978284) is (2S,4S)-1-(5-fluoro-1,3-benzoxazol-2-yl)-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(5-fluoro-1,3-benzoxazol-2-yl)-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(5-fluoro-1,3-benzoxazol-2-yl)-4-methoxypyrrolidine-2-carboxamide is CO[C@H]1C[C@@H](C(N)=O)N(c2nc3cc(F)ccc3o2)C1.
What is the InChIKey of (2S,4S)-1-(5-fluoro-1,3-benzoxazol-2-yl)-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is FYURYGQOXMNOFJ-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-19-8-5-10(12(15)18)17(6-8)13-16-9-4-7(14)2-3-11(9)20-13/h2-4,8,10H,5-6H2,1H3,(H2,15,18)/t8-,10-/m0/s1.
What are the key properties of (2S,4S)-1-(5-fluoro-1,3-benzoxazol-2-yl)-4-methoxypyrrolidine-2-carboxamide?
(2S,4S)-1-(5-fluoro-1,3-benzoxazol-2-yl)-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 279.27 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(5-fluoro-1,3-benzoxazol-2-yl)-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 128978284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).