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

C15H24N2O5 — CID 166553880

IUPAC5-acetyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylic acid
SMILESCC(=O)N1CC2CN(C(=O)OC(C)(C)C)CC2C(C(=O)O)C1
InChIInChI=1S/C15H24N2O5/c1-9(18)16-5-10-6-17(14(21)22-15(2,3)4)7-11(10)12(8-16)13(19)20/h10-12H,5-8H2,1-4H3,(H,19,20)
InChIKeyJDMNZOAQEJWDPR-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.03
Rot. Bonds1

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

5-acetyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylic acid (PubChem CID 166553880) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-acetyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylic acid
PubChem CID166553880
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Name5-acetyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylic acid
SMILESCC(=O)N1CC2CN(C(=O)OC(C)(C)C)CC2C(C(=O)O)C1
InChIInChI=1S/C15H24N2O5/c1-9(18)16-5-10-6-17(14(21)22-15(2,3)4)7-11(10)12(8-16)13(19)20/h10-12H,5-8H2,1-4H3,(H,19,20)
InChIKeyJDMNZOAQEJWDPR-UHFFFAOYSA-N
XLogP1.03
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-acetyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylic acid with MolForge

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Related Compounds

(4aR,8S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-8-carboxylic acid
CID 129379092
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 70397122
(4aR,8R,8aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-8-carboxylic acid
CID 10591426
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 58557112
(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 97111748
1-O-tert-butyl 3-O-methyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
CID 68646619
(3R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 143112271
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
1-O-tert-butyl 3-O-ethyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
CID 123854332
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylic acid?
The IUPAC name of 5-acetyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylic acid (CID 166553880) is 5-acetyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylic acid?
The canonical SMILES for 5-acetyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylic acid is CC(=O)N1CC2CN(C(=O)OC(C)(C)C)CC2C(C(=O)O)C1.
What is the InChIKey of 5-acetyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylic acid?
The InChIKey is JDMNZOAQEJWDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O5/c1-9(18)16-5-10-6-17(14(21)22-15(2,3)4)7-11(10)12(8-16)13(19)20/h10-12H,5-8H2,1-4H3,(H,19,20).
What are the key properties of 5-acetyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylic acid?
5-acetyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylic acid is sourced from PubChem (CID 166553880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).