butyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate

C12H21NO2 — CID 54264597

IUPACbutyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
SMILESCCCCOC(=O)C1CCN2CCCC12
InChIInChI=1S/C12H21NO2/c1-2-3-9-15-12(14)10-6-8-13-7-4-5-11(10)13/h10-11H,2-9H2,1H3
InChIKeyRFWLVQZYYMDXLN-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.81
Rot. Bonds4

About butyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate

butyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate (PubChem CID 54264597) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is butyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namebutyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
PubChem CID54264597
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namebutyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
SMILESCCCCOC(=O)C1CCN2CCCC12
InChIInChI=1S/C12H21NO2/c1-2-3-9-15-12(14)10-6-8-13-7-4-5-11(10)13/h10-11H,2-9H2,1H3
InChIKeyRFWLVQZYYMDXLN-UHFFFAOYSA-N
XLogP1.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of butyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate (CID 54264597) is butyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for butyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for butyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate is CCCCOC(=O)C1CCN2CCCC12.
What is the InChIKey of butyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is RFWLVQZYYMDXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-3-9-15-12(14)10-6-8-13-7-4-5-11(10)13/h10-11H,2-9H2,1H3.
What are the key properties of butyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate?
butyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 54264597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).