1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride

C11H21ClN2O4 — CID 138115054

IUPAC1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride
SMILESCOC(=O)C1C(N)CCN1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C11H20N2O4.ClH/c1-11(2,3)17-10(15)13-6-5-7(12)8(13)9(14)16-4;/h7-8H,5-6,12H2,1-4H3;1H
InChIKeyDCVYNKDPLQEJHJ-UHFFFAOYSA-N
MW280.75 g/mol
LogP0.92
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride

1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride (PubChem CID 138115054) has the molecular formula C11H21ClN2O4 and a molecular weight of 280.75 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride
PubChem CID138115054
Molecular FormulaC11H21ClN2O4
Molecular Weight280.75 g/mol
Exact Mass280.12
IUPAC Name1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride
SMILESCOC(=O)C1C(N)CCN1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C11H20N2O4.ClH/c1-11(2,3)17-10(15)13-6-5-7(12)8(13)9(14)16-4;/h7-8H,5-6,12H2,1-4H3;1H
InChIKeyDCVYNKDPLQEJHJ-UHFFFAOYSA-N
XLogP0.92
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-aminopiperidine-1,2-dicarboxylate
CID 163323409
1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate
CID 174297220
1-O-tert-butyl 2-O-methyl (2S,3S)-3-(3-methylbut-2-enyl)pyrrolidine-1,2-dicarboxylate
CID 143352931
tert-butyl (2R)-2-aminoazetidine-1-carboxylate
CID 25417768
tert-butyl 3-amino-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 82381493
1-O-tert-butyl 2-O-methyl 3-propan-2-ylpiperidine-1,2-dicarboxylate
CID 146675677
1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate
CID 59216628
ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 90943157
tert-butyl 3-amino-2-cyclobutylpyrrolidine-1-carboxylate
CID 84800571
ditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15342156
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride (CID 138115054) is 1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride is COC(=O)C1C(N)CCN1C(=O)OC(C)(C)C.Cl.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride?
The InChIKey is DCVYNKDPLQEJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4.ClH/c1-11(2,3)17-10(15)13-6-5-7(12)8(13)9(14)16-4;/h7-8H,5-6,12H2,1-4H3;1H.
What are the key properties of 1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride?
1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride has a molecular weight of 280.75 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride is sourced from PubChem (CID 138115054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).