benzyl 4-[(4R,5R)-5-methyl-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carboxylate

C22H25N3O3 — CID 162412892

IUPACbenzyl 4-[(4R,5R)-5-methyl-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carboxylate
SMILESC[C@H]1OC(N2CCN(C(=O)OCc3ccccc3)CC2)=N[C@@H]1c1ccccc1
InChIInChI=1S/C22H25N3O3/c1-17-20(19-10-6-3-7-11-19)23-21(28-17)24-12-14-25(15-13-24)22(26)27-16-18-8-4-2-5-9-18/h2-11,17,20H,12-16H2,1H3/t17-,20+/m1/s1
InChIKeyUFLJPEFLFVNJOV-XLIONFOSSA-N
MW379.46 g/mol
LogP3.46
Rot. Bonds3

About benzyl 4-[(4R,5R)-5-methyl-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carboxylate

benzyl 4-[(4R,5R)-5-methyl-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carboxylate (PubChem CID 162412892) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is benzyl 4-[(4R,5R)-5-methyl-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(4R,5R)-5-methyl-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carboxylate
PubChem CID162412892
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Namebenzyl 4-[(4R,5R)-5-methyl-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carboxylate
SMILESC[C@H]1OC(N2CCN(C(=O)OCc3ccccc3)CC2)=N[C@@H]1c1ccccc1
InChIInChI=1S/C22H25N3O3/c1-17-20(19-10-6-3-7-11-19)23-21(28-17)24-12-14-25(15-13-24)22(26)27-16-18-8-4-2-5-9-18/h2-11,17,20H,12-16H2,1H3/t17-,20+/m1/s1
InChIKeyUFLJPEFLFVNJOV-XLIONFOSSA-N
XLogP3.46
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 4-[(4R,5R)-5-methyl-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

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CID 54056276
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benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl 4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxylate
CID 110645892
benzyl 4,5-dihydroxyazepane-1-carboxylate
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CID 118318710
benzyl piperidine-1-carboxylate
CID 158057698
pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304
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CID 11154253
benzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate
CID 14987150
benzyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxylate
CID 110642275

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4R,5R)-5-methyl-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(4R,5R)-5-methyl-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carboxylate (CID 162412892) is benzyl 4-[(4R,5R)-5-methyl-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(4R,5R)-5-methyl-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(4R,5R)-5-methyl-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carboxylate is C[C@H]1OC(N2CCN(C(=O)OCc3ccccc3)CC2)=N[C@@H]1c1ccccc1.
What is the InChIKey of benzyl 4-[(4R,5R)-5-methyl-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carboxylate?
The InChIKey is UFLJPEFLFVNJOV-XLIONFOSSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-17-20(19-10-6-3-7-11-19)23-21(28-17)24-12-14-25(15-13-24)22(26)27-16-18-8-4-2-5-9-18/h2-11,17,20H,12-16H2,1H3/t17-,20+/m1/s1.
What are the key properties of benzyl 4-[(4R,5R)-5-methyl-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carboxylate?
benzyl 4-[(4R,5R)-5-methyl-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4R,5R)-5-methyl-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 162412892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).