5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C13H21NO6 — CID 23291151

IUPAC5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCOC(=O)C1CC(C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO6/c1-13(2,3)20-12(18)14-6-8(10(15)16)5-9(7-14)11(17)19-4/h8-9H,5-7H2,1-4H3,(H,15,16)
InChIKeyDYLHJFCOKNLATM-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.12
Rot. Bonds2

About 5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 23291151) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID23291151
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCOC(=O)C1CC(C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO6/c1-13(2,3)20-12(18)14-6-8(10(15)16)5-9(7-14)11(17)19-4/h8-9H,5-7H2,1-4H3,(H,15,16)
InChIKeyDYLHJFCOKNLATM-UHFFFAOYSA-N
XLogP1.12
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid
CID 167587673
(3S,5R)-5-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 67320622
(3S,5R)-5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 155971423
1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate
CID 135135275
1-O-tert-butyl 3-O,5-O-dimethyl (3S,5S)-piperidine-1,3,5-tricarboxylate;1-O-tert-butyl 3-O,5-O-dimethyl (3R,5S)-piperidine-1,3,5-tricarboxylate;dichloromethane;dimethyl piperidine-3,5-dicarboxylate
CID 158619539
5-decoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 151049180
(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155904207
1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
CID 58582417
1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate
CID 83670924
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-morpholin-4-ylpiperidine-3-carboxylic acid
CID 125457367

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 23291151) is 5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is COC(=O)C1CC(C(=O)O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is DYLHJFCOKNLATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6/c1-13(2,3)20-12(18)14-6-8(10(15)16)5-9(7-14)11(17)19-4/h8-9H,5-7H2,1-4H3,(H,15,16).
What are the key properties of 5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 23291151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).