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

C12H20N2O3 — CID 175753856

IUPACbutyl (3aR,7aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCCCCOC(=O)N1CC[C@@H]2C(=O)NC[C@@H]2C1
InChIInChI=1S/C12H20N2O3/c1-2-3-6-17-12(16)14-5-4-10-9(8-14)7-13-11(10)15/h9-10H,2-8H2,1H3,(H,13,15)/t9-,10+/m1/s1
InChIKeyZKHHYDDMIQKRLJ-ZJUUUORDSA-N
MW240.30 g/mol
LogP0.99
Rot. Bonds3

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

butyl (3aR,7aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate (PubChem CID 175753856) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is butyl (3aR,7aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebutyl (3aR,7aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate
PubChem CID175753856
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Namebutyl (3aR,7aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCCCCOC(=O)N1CC[C@@H]2C(=O)NC[C@@H]2C1
InChIInChI=1S/C12H20N2O3/c1-2-3-6-17-12(16)14-5-4-10-9(8-14)7-13-11(10)15/h9-10H,2-8H2,1H3,(H,13,15)/t9-,10+/m1/s1
InChIKeyZKHHYDDMIQKRLJ-ZJUUUORDSA-N
XLogP0.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl (3aR,7aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate with MolForge

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Related Compounds

butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 150038372
butyl 3-(ethylamino)pyrrolidine-1-carboxylate
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butyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 95473768
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
butyl aziridine-1-carboxylate
CID 12641
butyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 137371260
CID 88566510
CID 88566510
butyl 4-amino-3-phenylpiperidine-1-carboxylate
CID 155601155
butyl 5-methyl-1,4-diazepane-1-carboxylate
CID 82241789
butyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 151751894
butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl 3-(methylamino)piperidine-1-carboxylate
CID 175723002

Frequently Asked Questions

What is the IUPAC name of butyl (3aR,7aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The IUPAC name of butyl (3aR,7aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate (CID 175753856) is butyl (3aR,7aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate.
What is the SMILES notation for butyl (3aR,7aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The canonical SMILES for butyl (3aR,7aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate is CCCCOC(=O)N1CC[C@@H]2C(=O)NC[C@@H]2C1.
What is the InChIKey of butyl (3aR,7aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The InChIKey is ZKHHYDDMIQKRLJ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-2-3-6-17-12(16)14-5-4-10-9(8-14)7-13-11(10)15/h9-10H,2-8H2,1H3,(H,13,15)/t9-,10+/m1/s1.
What are the key properties of butyl (3aR,7aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate?
butyl (3aR,7aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3aR,7aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 175753856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).