tert-butyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C26H31N3O4 — CID 23631162

IUPACtert-butyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Nc1ccccc1C1=N[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C26H31N3O4/c1-26(2,3)33-25(31)29-15-9-14-22(29)23(30)28-21-13-8-7-12-20(21)24-27-19(17-32-24)16-18-10-5-4-6-11-18/h4-8,10-13,19,22H,9,14-17H2,1-3H3,(H,28,30)/t19-,22+/m0/s1
InChIKeyQNYHYPYHCCQGCU-SIKLNZKXSA-N
MW449.55 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 23631162) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID23631162
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Nametert-butyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Nc1ccccc1C1=N[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C26H31N3O4/c1-26(2,3)33-25(31)29-15-9-14-22(29)23(30)28-21-13-8-7-12-20(21)24-27-19(17-32-24)16-18-10-5-4-6-11-18/h4-8,10-13,19,22H,9,14-17H2,1-3H3,(H,28,30)/t19-,22+/m0/s1
InChIKeyQNYHYPYHCCQGCU-SIKLNZKXSA-N
XLogP4.41
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23631165
tert-butyl (2R)-2-[[(1S)-1-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 102396731
tert-butyl 2-[(2,3-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3136691
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl (2S)-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11101307
4-[4-(4-carboxyphenyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]benzoic acid
CID 132962116
tert-butyl (2S)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 69444585
tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70174711
tert-butyl (2S)-2-[[2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 102192631
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105
tert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 10671409

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 23631162) is tert-butyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Nc1ccccc1C1=N[C@@H](Cc2ccccc2)CO1.
What is the InChIKey of tert-butyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is QNYHYPYHCCQGCU-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-26(2,3)33-25(31)29-15-9-14-22(29)23(30)28-21-13-8-7-12-20(21)24-27-19(17-32-24)16-18-10-5-4-6-11-18/h4-8,10-13,19,22H,9,14-17H2,1-3H3,(H,28,30)/t19-,22+/m0/s1.
What are the key properties of tert-butyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 23631162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).