1-O-tert-butyl 2-O-ethyl (2S,3R)-3-aminopiperidine-1,2-dicarboxylate

C13H24N2O4 — CID 163323409

IUPAC1-O-tert-butyl 2-O-ethyl (2S,3R)-3-aminopiperidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](N)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-5-18-11(16)10-9(14)7-6-8-15(10)12(17)19-13(2,3)4/h9-10H,5-8,14H2,1-4H3/t9-,10+/m1/s1
InChIKeySHSKHHYVYXBEKG-ZJUUUORDSA-N
MW272.34 g/mol
LogP1.28
Rot. Bonds2

About 1-O-tert-butyl 2-O-ethyl (2S,3R)-3-aminopiperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,3R)-3-aminopiperidine-1,2-dicarboxylate (PubChem CID 163323409) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,3R)-3-aminopiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,3R)-3-aminopiperidine-1,2-dicarboxylate
PubChem CID163323409
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,3R)-3-aminopiperidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](N)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-5-18-11(16)10-9(14)7-6-8-15(10)12(17)19-13(2,3)4/h9-10H,5-8,14H2,1-4H3/t9-,10+/m1/s1
InChIKeySHSKHHYVYXBEKG-ZJUUUORDSA-N
XLogP1.28
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxypiperidine-1,2-dicarboxylate
CID 11184884
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-cyclopropylpyrrolidine-1,2-dicarboxylate
CID 11748041
tert-butyl (2R,3R)-3-amino-2-(2,3-dimethylaziridine-1-carbonyl)piperidine-1-carboxylate
CID 59094969
1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride
CID 138115054
(2S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166842542
1-O,4-O-ditert-butyl 2-O-ethyl (2R,3R)-3-formylpiperazine-1,2,4-tricarboxylate
CID 156904031
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
tert-butyl (2R,3R)-3-amino-2-methylpiperidine-1-carboxylate;hydrochloride
CID 166638368
2-O-tert-butyl 3-O-ethyl (3S,3aS,6R,6aR)-6-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate;hydrochloride
CID 155858288
tert-butyl 3-amino-2-(fluoromethyl)piperidine-1-carboxylate
CID 155895330
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 134373593

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,3R)-3-aminopiperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,3R)-3-aminopiperidine-1,2-dicarboxylate (CID 163323409) is 1-O-tert-butyl 2-O-ethyl (2S,3R)-3-aminopiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,3R)-3-aminopiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,3R)-3-aminopiperidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1[C@H](N)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,3R)-3-aminopiperidine-1,2-dicarboxylate?
The InChIKey is SHSKHHYVYXBEKG-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-5-18-11(16)10-9(14)7-6-8-15(10)12(17)19-13(2,3)4/h9-10H,5-8,14H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,3R)-3-aminopiperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-aminopiperidine-1,2-dicarboxylate has a molecular weight of 272.34 g/mol, XLogP of 1.28, 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 2-O-ethyl (2S,3R)-3-aminopiperidine-1,2-dicarboxylate is sourced from PubChem (CID 163323409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).