(1R,7aR)-2-acetyl-1-hydroxy-1-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-one

C14H16N2O3 — CID 177464405

IUPAC(1R,7aR)-2-acetyl-1-hydroxy-1-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-one
SMILESCC(=O)N1C(=O)N2CCC[C@@H]2[C@]1(O)c1ccccc1
InChIInChI=1S/C14H16N2O3/c1-10(17)16-13(18)15-9-5-8-12(15)14(16,19)11-6-3-2-4-7-11/h2-4,6-7,12,19H,5,8-9H2,1H3/t12-,14-/m1/s1
InChIKeyMJHAOANKBZSELL-TZMCWYRMSA-N
MW260.29 g/mol
LogP1.28
Rot. Bonds1

About (1R,7aR)-2-acetyl-1-hydroxy-1-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-one

(1R,7aR)-2-acetyl-1-hydroxy-1-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-one (PubChem CID 177464405) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (1R,7aR)-2-acetyl-1-hydroxy-1-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name(1R,7aR)-2-acetyl-1-hydroxy-1-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-one
PubChem CID177464405
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(1R,7aR)-2-acetyl-1-hydroxy-1-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-one
SMILESCC(=O)N1C(=O)N2CCC[C@@H]2[C@]1(O)c1ccccc1
InChIInChI=1S/C14H16N2O3/c1-10(17)16-13(18)15-9-5-8-12(15)14(16,19)11-6-3-2-4-7-11/h2-4,6-7,12,19H,5,8-9H2,1H3/t12-,14-/m1/s1
InChIKeyMJHAOANKBZSELL-TZMCWYRMSA-N
XLogP1.28
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(3-methyl-2-oxo-3-phenylpyrrolidin-1-yl)piperidine-1-carboxylic acid
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1-(4-acetyl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinolin-4-yl)ethanone
CID 164667773
6-methyl-5-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-7-one
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(1R,7S)-7-methyl-5-phenyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
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2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-phenyl-N-propan-2-ylacetamide
CID 24534093
2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoic acid
CID 137336203
1-[4-(1-carboxycyclobutyl)phenyl]pyrrolidine-2-carboxylic acid
CID 82537977
5-hydroxy-5-phenyl-1-azabicyclo[4.2.0]octan-2-one
CID 544551
1-(3-methylcyclobutyl)-4-phenylpiperidine-4-carboxylic acid
CID 103565171
ethyl (1S,2S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,7,9-triazatricyclo[7.3.0.02,6]dodecane-4-carboxylate
CID 10572406

Frequently Asked Questions

What is the IUPAC name of (1R,7aR)-2-acetyl-1-hydroxy-1-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of (1R,7aR)-2-acetyl-1-hydroxy-1-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-one (CID 177464405) is (1R,7aR)-2-acetyl-1-hydroxy-1-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for (1R,7aR)-2-acetyl-1-hydroxy-1-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for (1R,7aR)-2-acetyl-1-hydroxy-1-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-one is CC(=O)N1C(=O)N2CCC[C@@H]2[C@]1(O)c1ccccc1.
What is the InChIKey of (1R,7aR)-2-acetyl-1-hydroxy-1-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-one?
The InChIKey is MJHAOANKBZSELL-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10(17)16-13(18)15-9-5-8-12(15)14(16,19)11-6-3-2-4-7-11/h2-4,6-7,12,19H,5,8-9H2,1H3/t12-,14-/m1/s1.
What are the key properties of (1R,7aR)-2-acetyl-1-hydroxy-1-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-one?
(1R,7aR)-2-acetyl-1-hydroxy-1-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-one has a molecular weight of 260.29 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aR)-2-acetyl-1-hydroxy-1-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 177464405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).