methyl 2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoacetate

C19H22FN3O5 — CID 7142929

IUPACmethyl 2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)N1CC[C@@H]2[C@H]1C(=O)N(C(C)C)C(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C19H22FN3O5/c1-11(2)23-16(24)15-14(7-8-21(15)17(25)18(26)28-3)22(19(23)27)10-12-5-4-6-13(20)9-12/h4-6,9,11,14-15H,7-8,10H2,1-3H3/t14-,15+/m1/s1
InChIKeyAWOHQYWGEJMLSD-CABCVRRESA-N
MW391.40 g/mol
LogP1.14
Rot. Bonds3

About methyl 2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoacetate

methyl 2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoacetate (PubChem CID 7142929) has the molecular formula C19H22FN3O5 and a molecular weight of 391.40 g/mol. Its IUPAC name is methyl 2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoacetate
PubChem CID7142929
Molecular FormulaC19H22FN3O5
Molecular Weight391.40 g/mol
Exact Mass391.15
IUPAC Namemethyl 2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)N1CC[C@@H]2[C@H]1C(=O)N(C(C)C)C(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C19H22FN3O5/c1-11(2)23-16(24)15-14(7-8-21(15)17(25)18(26)28-3)22(19(23)27)10-12-5-4-6-13(20)9-12/h4-6,9,11,14-15H,7-8,10H2,1-3H3/t14-,15+/m1/s1
InChIKeyAWOHQYWGEJMLSD-CABCVRRESA-N
XLogP1.14
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoacetate with MolForge

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Related Compounds

2-[2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid
CID 7156463
ethyl 2-[(4S,8aS)-1,3-dioxo-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazin-2-yl]acetate
CID 56641087
5-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid
CID 7156459
5-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 7156465
methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoate
CID 53316799
methyl 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetate
CID 53322041
(8aR)-2-benzyl-7-(2-methoxyacetyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 7675196
methyl 2-[(8aR)-2-[(4-methylphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoacetate
CID 75368513
1-O-tert-butyl 3-O-methyl (3R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)piperazine-1,3-dicarboxylate
CID 59665758
tert-butyl N-[[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methoxymethyl]-N-methylcarbamate
CID 143416353
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 2486963
(4aS,7aR)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidin-5-ium-2,4-dione
CID 7142919

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoacetate (CID 7142929) is methyl 2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoacetate is COC(=O)C(=O)N1CC[C@@H]2[C@H]1C(=O)N(C(C)C)C(=O)N2Cc1cccc(F)c1.
What is the InChIKey of methyl 2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoacetate?
The InChIKey is AWOHQYWGEJMLSD-CABCVRRESA-N. The full InChI is InChI=1S/C19H22FN3O5/c1-11(2)23-16(24)15-14(7-8-21(15)17(25)18(26)28-3)22(19(23)27)10-12-5-4-6-13(20)9-12/h4-6,9,11,14-15H,7-8,10H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of methyl 2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoacetate?
methyl 2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoacetate has a molecular weight of 391.40 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoacetate is sourced from PubChem (CID 7142929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).