4-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-4-oxobutanoic acid

C15H24N2O5 — CID 110155871

IUPAC4-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-4-oxobutanoic acid
SMILESCC(=O)N1CC[C@H]2[C@H](C1)C[C@](C)(CO)N2C(=O)CCC(=O)O
InChIInChI=1S/C15H24N2O5/c1-10(19)16-6-5-12-11(8-16)7-15(2,9-18)17(12)13(20)3-4-14(21)22/h11-12,18H,3-9H2,1-2H3,(H,21,22)/t11-,12-,15+/m0/s1
InChIKeyZPEIVZLLDQQZGR-SLEUVZQESA-N
MW312.37 g/mol
LogP0.07
Rot. Bonds4

About 4-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-4-oxobutanoic acid

4-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-4-oxobutanoic acid (PubChem CID 110155871) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-4-oxobutanoic acid
PubChem CID110155871
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Name4-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-4-oxobutanoic acid
SMILESCC(=O)N1CC[C@H]2[C@H](C1)C[C@](C)(CO)N2C(=O)CCC(=O)O
InChIInChI=1S/C15H24N2O5/c1-10(19)16-6-5-12-11(8-16)7-15(2,9-18)17(12)13(20)3-4-14(21)22/h11-12,18H,3-9H2,1-2H3,(H,21,22)/t11-,12-,15+/m0/s1
InChIKeyZPEIVZLLDQQZGR-SLEUVZQESA-N
XLogP0.07
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-4-oxobutanoic acid (CID 110155871) is 4-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-4-oxobutanoic acid is CC(=O)N1CC[C@H]2[C@H](C1)C[C@](C)(CO)N2C(=O)CCC(=O)O.
What is the InChIKey of 4-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-4-oxobutanoic acid?
The InChIKey is ZPEIVZLLDQQZGR-SLEUVZQESA-N. The full InChI is InChI=1S/C15H24N2O5/c1-10(19)16-6-5-12-11(8-16)7-15(2,9-18)17(12)13(20)3-4-14(21)22/h11-12,18H,3-9H2,1-2H3,(H,21,22)/t11-,12-,15+/m0/s1.
What are the key properties of 4-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-4-oxobutanoic acid?
4-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-4-oxobutanoic acid has a molecular weight of 312.37 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 110155871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).