propan-2-yl 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate

C19H25BrN2O3 — CID 126574194

IUPACpropan-2-yl 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
SMILESCc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CC3CCCC3C2)c1Br
InChIInChI=1S/C19H25BrN2O3/c1-10(2)25-19(24)18(23)15-11(3)21-12(4)16(20)17(15)22-8-13-6-5-7-14(13)9-22/h10,13-14H,5-9H2,1-4H3
InChIKeyJOMPMZWVLWPKKE-UHFFFAOYSA-N
MW409.32 g/mol
LogP3.83
Rot. Bonds4

About propan-2-yl 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate

propan-2-yl 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate (PubChem CID 126574194) has the molecular formula C19H25BrN2O3 and a molecular weight of 409.32 g/mol. Its IUPAC name is propan-2-yl 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
PubChem CID126574194
Molecular FormulaC19H25BrN2O3
Molecular Weight409.32 g/mol
Exact Mass408.10
IUPAC Namepropan-2-yl 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
SMILESCc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CC3CCCC3C2)c1Br
InChIInChI=1S/C19H25BrN2O3/c1-10(2)25-19(24)18(23)15-11(3)21-12(4)16(20)17(15)22-8-13-6-5-7-14(13)9-22/h10,13-14H,5-9H2,1-4H3
InChIKeyJOMPMZWVLWPKKE-UHFFFAOYSA-N
XLogP3.83
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate with MolForge

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Related Compounds

propan-2-yl 2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
CID 126574292
propan-2-yl 2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
CID 137378846
propan-2-yl 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]acetate
CID 126589849
propan-2-yl 2-[5-bromo-4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,6-dimethyl-3-pyridinyl]acetate
CID 126590066
2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126574267
2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126574224
propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
CID 126574253
propan-2-yl (2S)-2-[4-(6-azaspiro[2.5]octan-6-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
CID 126589855
propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate
CID 118307781
1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 115562385
propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-methyl-4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate
CID 138497911
propan-2-yl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate
CID 126601906

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
The IUPAC name of propan-2-yl 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate (CID 126574194) is propan-2-yl 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate.
What is the SMILES notation for propan-2-yl 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
The canonical SMILES for propan-2-yl 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate is Cc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CC3CCCC3C2)c1Br.
What is the InChIKey of propan-2-yl 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
The InChIKey is JOMPMZWVLWPKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O3/c1-10(2)25-19(24)18(23)15-11(3)21-12(4)16(20)17(15)22-8-13-6-5-7-14(13)9-22/h10,13-14H,5-9H2,1-4H3.
What are the key properties of propan-2-yl 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
propan-2-yl 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate has a molecular weight of 409.32 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate is sourced from PubChem (CID 126574194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).