methyl 4-[(3aS,6aS)-2-(1H-pyrrol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate

C16H23N3O3 — CID 97402036

IUPACmethyl 4-[(3aS,6aS)-2-(1H-pyrrol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1C[C@@H]2CN(Cc3ccc[nH]3)C[C@H]2C1
InChIInChI=1S/C16H23N3O3/c1-22-16(21)5-4-15(20)19-9-12-7-18(8-13(12)10-19)11-14-3-2-6-17-14/h2-3,6,12-13,17H,4-5,7-11H2,1H3/t12-,13-/m0/s1
InChIKeyKQCLUGXKMPZQQX-STQMWFEESA-N
MW305.38 g/mol
LogP0.86
Rot. Bonds5

About methyl 4-[(3aS,6aS)-2-(1H-pyrrol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate

methyl 4-[(3aS,6aS)-2-(1H-pyrrol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate (PubChem CID 97402036) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is methyl 4-[(3aS,6aS)-2-(1H-pyrrol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(3aS,6aS)-2-(1H-pyrrol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate
PubChem CID97402036
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Namemethyl 4-[(3aS,6aS)-2-(1H-pyrrol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1C[C@@H]2CN(Cc3ccc[nH]3)C[C@H]2C1
InChIInChI=1S/C16H23N3O3/c1-22-16(21)5-4-15(20)19-9-12-7-18(8-13(12)10-19)11-14-3-2-6-17-14/h2-3,6,12-13,17H,4-5,7-11H2,1H3/t12-,13-/m0/s1
InChIKeyKQCLUGXKMPZQQX-STQMWFEESA-N
XLogP0.86
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(3aS,6aS)-2-(1H-pyrrol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aS,6aS)-2-(1H-pyrrol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[(3aS,6aS)-2-(1H-pyrrol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate (CID 97402036) is methyl 4-[(3aS,6aS)-2-(1H-pyrrol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(3aS,6aS)-2-(1H-pyrrol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(3aS,6aS)-2-(1H-pyrrol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1C[C@@H]2CN(Cc3ccc[nH]3)C[C@H]2C1.
What is the InChIKey of methyl 4-[(3aS,6aS)-2-(1H-pyrrol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate?
The InChIKey is KQCLUGXKMPZQQX-STQMWFEESA-N. The full InChI is InChI=1S/C16H23N3O3/c1-22-16(21)5-4-15(20)19-9-12-7-18(8-13(12)10-19)11-14-3-2-6-17-14/h2-3,6,12-13,17H,4-5,7-11H2,1H3/t12-,13-/m0/s1.
What are the key properties of methyl 4-[(3aS,6aS)-2-(1H-pyrrol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate?
methyl 4-[(3aS,6aS)-2-(1H-pyrrol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate has a molecular weight of 305.38 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3aS,6aS)-2-(1H-pyrrol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate is sourced from PubChem (CID 97402036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).