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

C21H30N4O4 — CID 20619496

IUPACtert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate
SMILESCC(=O)NCC1CC(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)=NO1
InChIInChI=1S/C21H30N4O4/c1-15(26)22-14-18-13-19(23-29-18)16-5-7-17(8-6-16)24-9-11-25(12-10-24)20(27)28-21(2,3)4/h5-8,18H,9-14H2,1-4H3,(H,22,26)
InChIKeyZICBMZYQLPJFOE-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.37
Rot. Bonds4

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

tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate (PubChem CID 20619496) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate
PubChem CID20619496
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Nametert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate
SMILESCC(=O)NCC1CC(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)=NO1
InChIInChI=1S/C21H30N4O4/c1-15(26)22-14-18-13-19(23-29-18)16-5-7-17(8-6-16)24-9-11-25(12-10-24)20(27)28-21(2,3)4/h5-8,18H,9-14H2,1-4H3,(H,22,26)
InChIKeyZICBMZYQLPJFOE-UHFFFAOYSA-N
XLogP2.37
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate (CID 20619496) is tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate is CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)=NO1.
What is the InChIKey of tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is ZICBMZYQLPJFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-15(26)22-14-18-13-19(23-29-18)16-5-7-17(8-6-16)24-9-11-25(12-10-24)20(27)28-21(2,3)4/h5-8,18H,9-14H2,1-4H3,(H,22,26).
What are the key properties of tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 20619496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).