1-O-tert-butyl 3-O-ethyl 4-aminopyrrolidine-1,3-dicarboxylate;hydrochloride

C12H23ClN2O4 — CID 53396174

IUPAC1-O-tert-butyl 3-O-ethyl 4-aminopyrrolidine-1,3-dicarboxylate;hydrochloride
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1N.Cl
InChIInChI=1S/C12H22N2O4.ClH/c1-5-17-10(15)8-6-14(7-9(8)13)11(16)18-12(2,3)4;/h8-9H,5-7,13H2,1-4H3;1H
InChIKeyHBFTTYWPCPPDIT-UHFFFAOYSA-N
MW294.78 g/mol
LogP1.17
Rot. Bonds2

About 1-O-tert-butyl 3-O-ethyl 4-aminopyrrolidine-1,3-dicarboxylate;hydrochloride

1-O-tert-butyl 3-O-ethyl 4-aminopyrrolidine-1,3-dicarboxylate;hydrochloride (PubChem CID 53396174) has the molecular formula C12H23ClN2O4 and a molecular weight of 294.78 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 4-aminopyrrolidine-1,3-dicarboxylate;hydrochloride.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 4-aminopyrrolidine-1,3-dicarboxylate;hydrochloride
PubChem CID53396174
Molecular FormulaC12H23ClN2O4
Molecular Weight294.78 g/mol
Exact Mass294.13
IUPAC Name1-O-tert-butyl 3-O-ethyl 4-aminopyrrolidine-1,3-dicarboxylate;hydrochloride
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1N.Cl
InChIInChI=1S/C12H22N2O4.ClH/c1-5-17-10(15)8-6-14(7-9(8)13)11(16)18-12(2,3)4;/h8-9H,5-7,13H2,1-4H3;1H
InChIKeyHBFTTYWPCPPDIT-UHFFFAOYSA-N
XLogP1.17
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-aminopyrrolidine-1,3-dicarboxylate;hydrochloride?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-aminopyrrolidine-1,3-dicarboxylate;hydrochloride (CID 53396174) is 1-O-tert-butyl 3-O-ethyl 4-aminopyrrolidine-1,3-dicarboxylate;hydrochloride.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 4-aminopyrrolidine-1,3-dicarboxylate;hydrochloride?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 4-aminopyrrolidine-1,3-dicarboxylate;hydrochloride is CCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1N.Cl.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 4-aminopyrrolidine-1,3-dicarboxylate;hydrochloride?
The InChIKey is HBFTTYWPCPPDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4.ClH/c1-5-17-10(15)8-6-14(7-9(8)13)11(16)18-12(2,3)4;/h8-9H,5-7,13H2,1-4H3;1H.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 4-aminopyrrolidine-1,3-dicarboxylate;hydrochloride?
1-O-tert-butyl 3-O-ethyl 4-aminopyrrolidine-1,3-dicarboxylate;hydrochloride has a molecular weight of 294.78 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 4-aminopyrrolidine-1,3-dicarboxylate;hydrochloride is sourced from PubChem (CID 53396174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).