N-[[(5S)-3-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C16H22FN3O3 — CID 145467368

IUPACN-[[(5S)-3-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCO[C@H](c1ccc(C2=NO[C@H](CNC(C)=O)C2)cc1)[C@H](N)CF
InChIInChI=1S/C16H22FN3O3/c1-10(21)19-9-13-7-15(20-23-13)11-3-5-12(6-4-11)16(22-2)14(18)8-17/h3-6,13-14,16H,7-9,18H2,1-2H3,(H,19,21)/t13-,14+,16+/m0/s1
InChIKeyDZFLLFWAGPDADK-SQWLQELKSA-N
MW323.37 g/mol
LogP1.30
Rot. Bonds7

About N-[[(5S)-3-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 145467368) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID145467368
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC NameN-[[(5S)-3-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCO[C@H](c1ccc(C2=NO[C@H](CNC(C)=O)C2)cc1)[C@H](N)CF
InChIInChI=1S/C16H22FN3O3/c1-10(21)19-9-13-7-15(20-23-13)11-3-5-12(6-4-11)16(22-2)14(18)8-17/h3-6,13-14,16H,7-9,18H2,1-2H3,(H,19,21)/t13-,14+,16+/m0/s1
InChIKeyDZFLLFWAGPDADK-SQWLQELKSA-N
XLogP1.30
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(5S)-3-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 145468052
N-[[3-[4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 59749473
N-[[(5R)-3-[4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 11589055
N-[[3-[4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 18698719
2,2,2-trifluoro-N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 42648392
2,2,2-trifluoro-N-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 51689111
tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate
CID 20619496
N-[[3-[4-(2-oxothian-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 70127084
tert-butyl N-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
CID 124709444
N-[[3-[3-fluoro-4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 18698726
(5S)-5-(azidomethyl)-3-[4-[(1S,2S)-2-(fluoromethyl)-1-methoxybut-3-ynyl]phenyl]-4,5-dihydro-1,2-oxazole
CID 89243385
ethane;N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 143585924

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 145467368) is N-[[(5S)-3-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CO[C@H](c1ccc(C2=NO[C@H](CNC(C)=O)C2)cc1)[C@H](N)CF.
What is the InChIKey of N-[[(5S)-3-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is DZFLLFWAGPDADK-SQWLQELKSA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-10(21)19-9-13-7-15(20-23-13)11-3-5-12(6-4-11)16(22-2)14(18)8-17/h3-6,13-14,16H,7-9,18H2,1-2H3,(H,19,21)/t13-,14+,16+/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 323.37 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 145467368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).