N-[[3-[3-fluoro-4-(1-formylpyrrolidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C17H20FN3O3 — CID 57236641

IUPACN-[[3-[3-fluoro-4-(1-formylpyrrolidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1C=C(c2ccc(C3CCN(C=O)C3)c(F)c2)NO1
InChIInChI=1S/C17H20FN3O3/c1-11(23)19-8-14-7-17(20-24-14)12-2-3-15(16(18)6-12)13-4-5-21(9-13)10-22/h2-3,6-7,10,13-14,20H,4-5,8-9H2,1H3,(H,19,23)
InChIKeyXPENRSGQUGNNSO-UHFFFAOYSA-N
MW333.36 g/mol
LogP1.15
Rot. Bonds5

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

N-[[3-[3-fluoro-4-(1-formylpyrrolidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 57236641) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-(1-formylpyrrolidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[3-fluoro-4-(1-formylpyrrolidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID57236641
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC NameN-[[3-[3-fluoro-4-(1-formylpyrrolidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1C=C(c2ccc(C3CCN(C=O)C3)c(F)c2)NO1
InChIInChI=1S/C17H20FN3O3/c1-11(23)19-8-14-7-17(20-24-14)12-2-3-15(16(18)6-12)13-4-5-21(9-13)10-22/h2-3,6-7,10,13-14,20H,4-5,8-9H2,1H3,(H,19,23)
InChIKeyXPENRSGQUGNNSO-UHFFFAOYSA-N
XLogP1.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[4-[4-(aminomethyl)phenyl]-5-fluorocyclohexa-1,5-dien-1-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404294
N-[[3-[3-fluoro-4-(thian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 56979352
N-[[3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 56987105
N-[[3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57002978
N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57064173
N-[[3-[4-(3,6-dihydro-2H-pyran-4-yl)-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57075555
N-[[3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57076181
N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57077665
N-[[3-(3,4-difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57079825
N-[[3-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57087823
N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57091107
2-[3-[4-[5-(Acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid
CID 57105668

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-(1-formylpyrrolidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[3-fluoro-4-(1-formylpyrrolidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 57236641) is N-[[3-[3-fluoro-4-(1-formylpyrrolidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[3-fluoro-4-(1-formylpyrrolidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[3-fluoro-4-(1-formylpyrrolidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NCC1C=C(c2ccc(C3CCN(C=O)C3)c(F)c2)NO1.
What is the InChIKey of N-[[3-[3-fluoro-4-(1-formylpyrrolidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is XPENRSGQUGNNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-11(23)19-8-14-7-17(20-24-14)12-2-3-15(16(18)6-12)13-4-5-21(9-13)10-22/h2-3,6-7,10,13-14,20H,4-5,8-9H2,1H3,(H,19,23).
What are the key properties of N-[[3-[3-fluoro-4-(1-formylpyrrolidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
N-[[3-[3-fluoro-4-(1-formylpyrrolidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 333.36 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-fluoro-4-(1-formylpyrrolidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 57236641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).