ethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate

C12H21NO2 — CID 5200240

IUPACethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
SMILESCCOC(=O)C1CC(C)(C)N2CCCC12
InChIInChI=1S/C12H21NO2/c1-4-15-11(14)9-8-12(2,3)13-7-5-6-10(9)13/h9-10H,4-8H2,1-3H3
InChIKeyKKHJUVUUBQTBMI-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.81
Rot. Bonds2

About ethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate

ethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate (PubChem CID 5200240) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
PubChem CID5200240
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nameethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
SMILESCCOC(=O)C1CC(C)(C)N2CCCC12
InChIInChI=1S/C12H21NO2/c1-4-15-11(14)9-8-12(2,3)13-7-5-6-10(9)13/h9-10H,4-8H2,1-3H3
InChIKeyKKHJUVUUBQTBMI-UHFFFAOYSA-N
XLogP1.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
The IUPAC name of ethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate (CID 5200240) is ethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate.
What is the SMILES notation for ethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
The canonical SMILES for ethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate is CCOC(=O)C1CC(C)(C)N2CCCC12.
What is the InChIKey of ethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
The InChIKey is KKHJUVUUBQTBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-15-11(14)9-8-12(2,3)13-7-5-6-10(9)13/h9-10H,4-8H2,1-3H3.
What are the key properties of ethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
ethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate is sourced from PubChem (CID 5200240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).