(3S)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-3-hydroxypyrrolidine-1-carboxamide

C18H16FN3O3 — CID 111431736

IUPAC(3S)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-3-hydroxypyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc2nc(-c3ccc(F)cc3)oc2c1)N1CC[C@H](O)C1
InChIInChI=1S/C18H16FN3O3/c19-12-3-1-11(2-4-12)17-21-15-6-5-13(9-16(15)25-17)20-18(24)22-8-7-14(23)10-22/h1-6,9,14,23H,7-8,10H2,(H,20,24)/t14-/m0/s1
InChIKeyFDQFGCCEONUUPL-AWEZNQCLSA-N
MW341.34 g/mol
LogP3.23
Rot. Bonds2

About (3S)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-3-hydroxypyrrolidine-1-carboxamide

(3S)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 111431736) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is (3S)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-3-hydroxypyrrolidine-1-carboxamide
PubChem CID111431736
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Name(3S)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-3-hydroxypyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc2nc(-c3ccc(F)cc3)oc2c1)N1CC[C@H](O)C1
InChIInChI=1S/C18H16FN3O3/c19-12-3-1-11(2-4-12)17-21-15-6-5-13(9-16(15)25-17)20-18(24)22-8-7-14(23)10-22/h1-6,9,14,23H,7-8,10H2,(H,20,24)/t14-/m0/s1
InChIKeyFDQFGCCEONUUPL-AWEZNQCLSA-N
XLogP3.23
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119780639
(3aR,7aS)-N-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 146150026
(3R,4R)-3-(dimethylamino)-4-hydroxy-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide
CID 133131919
(3S)-3-hydroxy-N-(2-oxochromen-6-yl)pyrrolidine-1-carboxamide
CID 111102198
(3S)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide
CID 111431157
(3S)-N-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 71992250
(3R)-N-(2,3-dihydro-1H-inden-5-yl)-3-hydroxypyrrolidine-1-carboxamide
CID 111431168
cyclopropyl-[4-[4-(6-fluoro-1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]methanone
CID 123320554
(3R)-1-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 95362100
N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-4-pyrrolidin-3-ylpiperidine-1-carboxamide
CID 128752639
(3R)-N-(4-acetyl-3-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 146596384
(3R)-N-(3,4-dimethylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111430925

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-3-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-3-hydroxypyrrolidine-1-carboxamide (CID 111431736) is (3S)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-3-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-3-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-3-hydroxypyrrolidine-1-carboxamide is O=C(Nc1ccc2nc(-c3ccc(F)cc3)oc2c1)N1CC[C@H](O)C1.
What is the InChIKey of (3S)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-3-hydroxypyrrolidine-1-carboxamide?
The InChIKey is FDQFGCCEONUUPL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16FN3O3/c19-12-3-1-11(2-4-12)17-21-15-6-5-13(9-16(15)25-17)20-18(24)22-8-7-14(23)10-22/h1-6,9,14,23H,7-8,10H2,(H,20,24)/t14-/m0/s1.
What are the key properties of (3S)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-3-hydroxypyrrolidine-1-carboxamide?
(3S)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 341.34 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 111431736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).