1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate

C13H23NO4 — CID 59277660

IUPAC1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-9-6-7-10(11(15)17-5)8-14(9)12(16)18-13(2,3)4/h9-10H,6-8H2,1-5H3/t9-,10+/m1/s1
InChIKeyHDRXORRYMWSTTC-ZJUUUORDSA-N
MW257.33 g/mol
LogP2.19
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate (PubChem CID 59277660) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate
PubChem CID59277660
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-9-6-7-10(11(15)17-5)8-14(9)12(16)18-13(2,3)4/h9-10H,6-8H2,1-5H3/t9-,10+/m1/s1
InChIKeyHDRXORRYMWSTTC-ZJUUUORDSA-N
XLogP2.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 86336983
methyl (3R,6S)-6-methyl-1-propanoylpiperidine-3-carboxylate
CID 169210735
tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate
CID 178196758
1-O-tert-butyl 3-O-methyl 6-[(2-methylpropanoylamino)carbamoyl]piperidine-1,3-dicarboxylate
CID 66686056
tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 118638107
tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate
CID 59277644
tert-butyl (2R,5S)-5-formyl-2-methylpiperidine-1-carboxylate
CID 124680509
(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboperoxoic acid
CID 54518628
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155904207
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23397565

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate (CID 59277660) is 1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate is COC(=O)[C@H]1CC[C@@H](C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate?
The InChIKey is HDRXORRYMWSTTC-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9-6-7-10(11(15)17-5)8-14(9)12(16)18-13(2,3)4/h9-10H,6-8H2,1-5H3/t9-,10+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 59277660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).