6-acetyl-1-(3,3-dimethylbutoxycarbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid

C17H28N2O5 — CID 76850865

IUPAC6-acetyl-1-(3,3-dimethylbutoxycarbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
SMILESCC(=O)N1CCC2CC(C(=O)O)N(C(=O)OCCC(C)(C)C)C2C1
InChIInChI=1S/C17H28N2O5/c1-11(20)18-7-5-12-9-13(15(21)22)19(14(12)10-18)16(23)24-8-6-17(2,3)4/h12-14H,5-10H2,1-4H3,(H,21,22)
InChIKeyYBDACZSXCPQQQR-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.96
Rot. Bonds3

About 6-acetyl-1-(3,3-dimethylbutoxycarbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid

6-acetyl-1-(3,3-dimethylbutoxycarbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid (PubChem CID 76850865) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is 6-acetyl-1-(3,3-dimethylbutoxycarbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-1-(3,3-dimethylbutoxycarbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
PubChem CID76850865
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Name6-acetyl-1-(3,3-dimethylbutoxycarbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
SMILESCC(=O)N1CCC2CC(C(=O)O)N(C(=O)OCCC(C)(C)C)C2C1
InChIInChI=1S/C17H28N2O5/c1-11(20)18-7-5-12-9-13(15(21)22)19(14(12)10-18)16(23)24-8-6-17(2,3)4/h12-14H,5-10H2,1-4H3,(H,21,22)
InChIKeyYBDACZSXCPQQQR-UHFFFAOYSA-N
XLogP1.96
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-1-(3,3-dimethylbutoxycarbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid?
The IUPAC name of 6-acetyl-1-(3,3-dimethylbutoxycarbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid (CID 76850865) is 6-acetyl-1-(3,3-dimethylbutoxycarbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-acetyl-1-(3,3-dimethylbutoxycarbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid?
The canonical SMILES for 6-acetyl-1-(3,3-dimethylbutoxycarbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid is CC(=O)N1CCC2CC(C(=O)O)N(C(=O)OCCC(C)(C)C)C2C1.
What is the InChIKey of 6-acetyl-1-(3,3-dimethylbutoxycarbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid?
The InChIKey is YBDACZSXCPQQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-11(20)18-7-5-12-9-13(15(21)22)19(14(12)10-18)16(23)24-8-6-17(2,3)4/h12-14H,5-10H2,1-4H3,(H,21,22).
What are the key properties of 6-acetyl-1-(3,3-dimethylbutoxycarbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid?
6-acetyl-1-(3,3-dimethylbutoxycarbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid has a molecular weight of 340.42 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-1-(3,3-dimethylbutoxycarbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 76850865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).