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

C17H30N2O6 — CID 158558817

IUPAC(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)O)C1.O=C(O)N1CCCCC1
InChIInChI=1S/C11H19NO4.C6H11NO2/c1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;8-6(9)7-4-2-1-3-5-7/h8H,4-7H2,1-3H3,(H,13,14);1-5H2,(H,8,9)/t8-;/m1./s1
InChIKeyHQPXNQMLDZRUMK-DDWIOCJRSA-N
MW358.44 g/mol
LogP2.87
Rot. Bonds1

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

(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-1-carboxylic acid (PubChem CID 158558817) has the molecular formula C17H30N2O6 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-1-carboxylic acid
PubChem CID158558817
Molecular FormulaC17H30N2O6
Molecular Weight358.44 g/mol
Exact Mass358.21
IUPAC Name(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)O)C1.O=C(O)N1CCCCC1
InChIInChI=1S/C11H19NO4.C6H11NO2/c1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;8-6(9)7-4-2-1-3-5-7/h8H,4-7H2,1-3H3,(H,13,14);1-5H2,(H,8,9)/t8-;/m1./s1
InChIKeyHQPXNQMLDZRUMK-DDWIOCJRSA-N
XLogP2.87
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-1-carboxylic acid?
The IUPAC name of (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-1-carboxylic acid (CID 158558817) is (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)O)C1.O=C(O)N1CCCCC1.
What is the InChIKey of (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-1-carboxylic acid?
The InChIKey is HQPXNQMLDZRUMK-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H19NO4.C6H11NO2/c1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;8-6(9)7-4-2-1-3-5-7/h8H,4-7H2,1-3H3,(H,13,14);1-5H2,(H,8,9)/t8-;/m1./s1.
What are the key properties of (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-1-carboxylic acid?
(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-1-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 2.87, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-1-carboxylic acid is sourced from PubChem (CID 158558817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).