1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate

C12H22N2O4 — CID 59216628

IUPAC1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CCC1N
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-6-5-9(13)8(7-14)10(15)17-4/h8-9H,5-7,13H2,1-4H3
InChIKeyNBPKQJCULPQVNO-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.74
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate (PubChem CID 59216628) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate
PubChem CID59216628
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CCC1N
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-6-5-9(13)8(7-14)10(15)17-4/h8-9H,5-7,13H2,1-4H3
InChIKeyNBPKQJCULPQVNO-UHFFFAOYSA-N
XLogP0.74
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
CID 58582417
1-O-tert-butyl 3-O-methyl 4-(methylamino)piperidine-1,3-dicarboxylate
CID 83866843
tert-butyl (3S,4R)-4-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 121229157
1-O-tert-butyl 3-O-methyl 4-(3-methoxy-3-oxopropanoyl)piperidine-1,3-dicarboxylate
CID 146643804
tert-butyl 4-amino-3-methoxypiperidine-1-carboxylate;hydrochloride
CID 138108445
tert-butyl (3R,4S)-4-amino-3-methoxypiperidine-1-carboxylate;hydrochloride
CID 138393699
ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate
CID 163359559
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627
tert-butyl (3R,4S)-4-amino-3-cyclopropylpiperidine-1-carboxylate
CID 155905077
tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;hydrochloride
CID 127264231
tert-butyl (3R,4S)-4-amino-3-(dimethylamino)piperidine-1-carboxylate
CID 86648776
tert-butyl (3R,4R)-4-amino-3-(trifluoromethyl)piperidine-1-carboxylate
CID 86327283

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate (CID 59216628) is 1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1N.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate?
The InChIKey is NBPKQJCULPQVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-6-5-9(13)8(7-14)10(15)17-4/h8-9H,5-7,13H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate has a molecular weight of 258.32 g/mol, XLogP of 0.74, 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 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate is sourced from PubChem (CID 59216628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).