1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C22H38N2O8 — CID 158408868

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)O)C1.CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/2C11H19NO4/c2*1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14/h2*8H,4-7H2,1-3H3,(H,13,14)/t8-;/m1./s1
InChIKeyGZAWMAXZUDJOML-DDWIOCJRSA-N
MW458.55 g/mol
LogP3.44
Rot. Bonds2

About 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 158408868) has the molecular formula C22H38N2O8 and a molecular weight of 458.55 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID158408868
Molecular FormulaC22H38N2O8
Molecular Weight458.55 g/mol
Exact Mass458.26
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)O)C1.CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/2C11H19NO4/c2*1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14/h2*8H,4-7H2,1-3H3,(H,13,14)/t8-;/m1./s1
InChIKeyGZAWMAXZUDJOML-DDWIOCJRSA-N
XLogP3.44
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 158408868) is 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCCC(C(=O)O)C1.CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)O)C1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is GZAWMAXZUDJOML-DDWIOCJRSA-N. The full InChI is InChI=1S/2C11H19NO4/c2*1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14/h2*8H,4-7H2,1-3H3,(H,13,14)/t8-;/m1./s1.
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 458.55 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 158408868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).