tert-butyl 3a-carbamoyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate

C13H23N3O3 — CID 165441608

IUPACtert-butyl 3a-carbamoyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CNCC2(C(N)=O)C1
InChIInChI=1S/C13H23N3O3/c1-12(2,3)19-11(18)16-5-4-9-6-15-7-13(9,8-16)10(14)17/h9,15H,4-8H2,1-3H3,(H2,14,17)
InChIKeyKHPVKEHRKLJPGI-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.32
Rot. Bonds1

About tert-butyl 3a-carbamoyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate

tert-butyl 3a-carbamoyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate (PubChem CID 165441608) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl 3a-carbamoyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3a-carbamoyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
PubChem CID165441608
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Nametert-butyl 3a-carbamoyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CNCC2(C(N)=O)C1
InChIInChI=1S/C13H23N3O3/c1-12(2,3)19-11(18)16-5-4-9-6-15-7-13(9,8-16)10(14)17/h9,15H,4-8H2,1-3H3,(H2,14,17)
InChIKeyKHPVKEHRKLJPGI-UHFFFAOYSA-N
XLogP0.32
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3a-carbamoyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3a-carbamoyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate (CID 165441608) is tert-butyl 3a-carbamoyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3a-carbamoyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3a-carbamoyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCC2CNCC2(C(N)=O)C1.
What is the InChIKey of tert-butyl 3a-carbamoyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The InChIKey is KHPVKEHRKLJPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-12(2,3)19-11(18)16-5-4-9-6-15-7-13(9,8-16)10(14)17/h9,15H,4-8H2,1-3H3,(H2,14,17).
What are the key properties of tert-butyl 3a-carbamoyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
tert-butyl 3a-carbamoyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3a-carbamoyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 165441608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).