tert-butyl (4aS,7aR)-1-carbamohydrazonoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate

C13H25N5O2 — CID 124527472

IUPACtert-butyl (4aS,7aR)-1-carbamohydrazonoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCCN(C(N)=NN)[C@H]2C1
InChIInChI=1S/C13H25N5O2/c1-13(2,3)20-12(19)17-7-9-5-4-6-18(10(9)8-17)11(14)16-15/h9-10H,4-8,15H2,1-3H3,(H2,14,16)/t9-,10-/m0/s1
InChIKeyOQQWYKGWISUQPN-UWVGGRQHSA-N
MW283.38 g/mol
LogP0.51
Rot. Bonds

About tert-butyl (4aS,7aR)-1-carbamohydrazonoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl (4aS,7aR)-1-carbamohydrazonoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 124527472) has the molecular formula C13H25N5O2 and a molecular weight of 283.38 g/mol. Its IUPAC name is tert-butyl (4aS,7aR)-1-carbamohydrazonoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,7aR)-1-carbamohydrazonoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID124527472
Molecular FormulaC13H25N5O2
Molecular Weight283.38 g/mol
Exact Mass283.20
IUPAC Nametert-butyl (4aS,7aR)-1-carbamohydrazonoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCCN(C(N)=NN)[C@H]2C1
InChIInChI=1S/C13H25N5O2/c1-13(2,3)20-12(19)17-7-9-5-4-6-18(10(9)8-17)11(14)16-15/h9-10H,4-8,15H2,1-3H3,(H2,14,16)/t9-,10-/m0/s1
InChIKeyOQQWYKGWISUQPN-UWVGGRQHSA-N
XLogP0.51
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 155324247
ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 77134389
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 22594529
tert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 126750089
tert-butyl 3-[(1S,2R)-2-aminocyclopropyl]piperidine-1-carboxylate
CID 165489343
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
acetamide;tert-butyl (1R,5S)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 143874394
tert-butyl 4-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 82380907
tert-butyl (4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane
CID 167551489
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 126758495

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,7aR)-1-carbamohydrazonoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of tert-butyl (4aS,7aR)-1-carbamohydrazonoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate (CID 124527472) is tert-butyl (4aS,7aR)-1-carbamohydrazonoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl (4aS,7aR)-1-carbamohydrazonoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl (4aS,7aR)-1-carbamohydrazonoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CCCN(C(N)=NN)[C@H]2C1.
What is the InChIKey of tert-butyl (4aS,7aR)-1-carbamohydrazonoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is OQQWYKGWISUQPN-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H25N5O2/c1-13(2,3)20-12(19)17-7-9-5-4-6-18(10(9)8-17)11(14)16-15/h9-10H,4-8,15H2,1-3H3,(H2,14,16)/t9-,10-/m0/s1.
What are the key properties of tert-butyl (4aS,7aR)-1-carbamohydrazonoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate?
tert-butyl (4aS,7aR)-1-carbamohydrazonoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 283.38 g/mol, XLogP of 0.51, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,7aR)-1-carbamohydrazonoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 124527472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).