tert-butyl 4-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C22H29N3O4 — CID 57144074

IUPACtert-butyl 4-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(=O)NCC1C=C(c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2)NO1
InChIInChI=1S/C22H29N3O4/c1-15(26)23-14-19-13-20(24-29-19)18-7-5-16(6-8-18)17-9-11-25(12-10-17)21(27)28-22(2,3)4/h5-9,13,19,24H,10-12,14H2,1-4H3,(H,23,26)
InChIKeyUXEGSVBWVCAFJI-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.09
Rot. Bonds4

About tert-butyl 4-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 57144074) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID57144074
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nametert-butyl 4-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(=O)NCC1C=C(c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2)NO1
InChIInChI=1S/C22H29N3O4/c1-15(26)23-14-19-13-20(24-29-19)18-7-5-16(6-8-18)17-9-11-25(12-10-17)21(27)28-22(2,3)4/h5-9,13,19,24H,10-12,14H2,1-4H3,(H,23,26)
InChIKeyUXEGSVBWVCAFJI-UHFFFAOYSA-N
XLogP3.09
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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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-[3,5-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-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57064173
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-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
N-[[3-[3-fluoro-4-(1-formylazetidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57125117
N-[[3-[4-(3,6-dihydro-2H-pyran-4-yl)-3-fluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57194177
N-[[3-(4-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57233056
N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57233524
N-[[3-[3-fluoro-4-(1-formylpyrrolidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57236641

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 57144074) is tert-butyl 4-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(=O)NCC1C=C(c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2)NO1.
What is the InChIKey of tert-butyl 4-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UXEGSVBWVCAFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-15(26)23-14-19-13-20(24-29-19)18-7-5-16(6-8-18)17-9-11-25(12-10-17)21(27)28-22(2,3)4/h5-9,13,19,24H,10-12,14H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl 4-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 57144074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).