1-O-tert-butyl 2-O-methyl (2S,4R)-4-piperidin-1-ylpiperidine-1,2-dicarboxylate

C17H30N2O4 — CID 155052789

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-piperidin-1-ylpiperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N2CCCCC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O4/c1-17(2,3)23-16(21)19-11-8-13(12-14(19)15(20)22-4)18-9-6-5-7-10-18/h13-14H,5-12H2,1-4H3/t13-,14+/m1/s1
InChIKeyAKELWYUBLDUDNB-KGLIPLIRSA-N
MW326.44 g/mol
LogP2.41
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-piperidin-1-ylpiperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-piperidin-1-ylpiperidine-1,2-dicarboxylate (PubChem CID 155052789) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-piperidin-1-ylpiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-piperidin-1-ylpiperidine-1,2-dicarboxylate
PubChem CID155052789
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-piperidin-1-ylpiperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N2CCCCC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O4/c1-17(2,3)23-16(21)19-11-8-13(12-14(19)15(20)22-4)18-9-6-5-7-10-18/h13-14H,5-12H2,1-4H3/t13-,14+/m1/s1
InChIKeyAKELWYUBLDUDNB-KGLIPLIRSA-N
XLogP2.41
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-methyl (4S)-4-pyrrolidin-1-ylpyrrolidine-1,2-dicarboxylate
CID 142867746
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CID 77265324
1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoropiperidine-1,2-dicarboxylate
CID 154803641
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate
CID 21032095
1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate
CID 172878152
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
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1-O-tert-butyl 2-O-methyl (2R,4S)-4-acetylsulfanylpiperidine-1,2-dicarboxylate
CID 11151273
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate
CID 155757059
1-O-tert-butyl 2-O-methyl (2S,4S)-4-iodopyrrolidine-1,2-dicarboxylate
CID 11002744
1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 144826606
1-O-tert-butyl 2-O-methyl (2S)-1,4-diazepane-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-piperidin-1-ylpiperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-piperidin-1-ylpiperidine-1,2-dicarboxylate (CID 155052789) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-piperidin-1-ylpiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-piperidin-1-ylpiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-piperidin-1-ylpiperidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](N2CCCCC2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-piperidin-1-ylpiperidine-1,2-dicarboxylate?
The InChIKey is AKELWYUBLDUDNB-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-17(2,3)23-16(21)19-11-8-13(12-14(19)15(20)22-4)18-9-6-5-7-10-18/h13-14H,5-12H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-piperidin-1-ylpiperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-piperidin-1-ylpiperidine-1,2-dicarboxylate has a molecular weight of 326.44 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-piperidin-1-ylpiperidine-1,2-dicarboxylate is sourced from PubChem (CID 155052789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).