(5R,7aS)-2-tert-butyl-5-[hydroxy(diphenyl)methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

C23H28N2O2 — CID 102170860

IUPAC(5R,7aS)-2-tert-butyl-5-[hydroxy(diphenyl)methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCC(C)(C)N1C[C@@H]2CC[C@H](C(O)(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C23H28N2O2/c1-22(2,3)24-16-19-14-15-20(25(19)21(24)26)23(27,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-20,27H,14-16H2,1-3H3/t19-,20+/m0/s1
InChIKeyIYQDBCGRADIJNW-VQTJNVASSA-N
MW364.49 g/mol
LogP3.99
Rot. Bonds3

About (5R,7aS)-2-tert-butyl-5-[hydroxy(diphenyl)methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

(5R,7aS)-2-tert-butyl-5-[hydroxy(diphenyl)methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 102170860) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (5R,7aS)-2-tert-butyl-5-[hydroxy(diphenyl)methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name(5R,7aS)-2-tert-butyl-5-[hydroxy(diphenyl)methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID102170860
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name(5R,7aS)-2-tert-butyl-5-[hydroxy(diphenyl)methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCC(C)(C)N1C[C@@H]2CC[C@H](C(O)(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C23H28N2O2/c1-22(2,3)24-16-19-14-15-20(25(19)21(24)26)23(27,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-20,27H,14-16H2,1-3H3/t19-,20+/m0/s1
InChIKeyIYQDBCGRADIJNW-VQTJNVASSA-N
XLogP3.99
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-1-methylaziridin-2-yl]-diphenylmethanol
CID 101268186
1-[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 3615185
1-azabicyclo[2.2.2]octan-3-yl(diphenyl)methanol;iodomethane
CID 44655495
diphenyl-[(2S)-1-[(1R)-1-phenylethyl]azetidin-2-yl]methanol
CID 124604999
(3R,5S)-1-benzyl-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-ol
CID 11792818
(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-sulfonic acid
CID 71426341
3-methyl-8-phenyl-3,8-diazabicyclo[3.2.1]octane
CID 170205699
2-(1-tritylaziridin-2-yl)propan-2-ol
CID 134197925
[(2S)-1-dimethoxyphosphorylpyrrolidin-2-yl]-diphenylmethanol
CID 10642322
tert-butyl 5-[hydroxy(diphenyl)methyl]-3-propan-2-ylimidazolidine-1-carboxylate
CID 5231720
3-[hydroxy(diphenyl)methyl]piperazine-1-carboxylic acid
CID 23121971
[1-(9H-fluoren-9-yl)aziridin-2-yl]-diphenylmethanol
CID 5249581

Frequently Asked Questions

What is the IUPAC name of (5R,7aS)-2-tert-butyl-5-[hydroxy(diphenyl)methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of (5R,7aS)-2-tert-butyl-5-[hydroxy(diphenyl)methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (CID 102170860) is (5R,7aS)-2-tert-butyl-5-[hydroxy(diphenyl)methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for (5R,7aS)-2-tert-butyl-5-[hydroxy(diphenyl)methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for (5R,7aS)-2-tert-butyl-5-[hydroxy(diphenyl)methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is CC(C)(C)N1C[C@@H]2CC[C@H](C(O)(c3ccccc3)c3ccccc3)N2C1=O.
What is the InChIKey of (5R,7aS)-2-tert-butyl-5-[hydroxy(diphenyl)methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is IYQDBCGRADIJNW-VQTJNVASSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-22(2,3)24-16-19-14-15-20(25(19)21(24)26)23(27,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-20,27H,14-16H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of (5R,7aS)-2-tert-butyl-5-[hydroxy(diphenyl)methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
(5R,7aS)-2-tert-butyl-5-[hydroxy(diphenyl)methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 364.49 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7aS)-2-tert-butyl-5-[hydroxy(diphenyl)methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 102170860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).