(3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-propylpiperidine-3-carboxylic acid

C14H25NO5 — CID 15886350

IUPAC(3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@H]1C[C@@H](O)[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-5-6-9-7-11(16)10(12(17)18)8-15(9)13(19)20-14(2,3)4/h9-11,16H,5-8H2,1-4H3,(H,17,18)/t9-,10+,11-/m1/s1
InChIKeyPUMUZSGXHIHEKG-OUAUKWLOSA-N
MW287.36 g/mol
LogP1.86
Rot. Bonds3

About (3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-propylpiperidine-3-carboxylic acid

(3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-propylpiperidine-3-carboxylic acid (PubChem CID 15886350) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is (3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-propylpiperidine-3-carboxylic acid
PubChem CID15886350
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name(3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@H]1C[C@@H](O)[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-5-6-9-7-11(16)10(12(17)18)8-15(9)13(19)20-14(2,3)4/h9-11,16H,5-8H2,1-4H3,(H,17,18)/t9-,10+,11-/m1/s1
InChIKeyPUMUZSGXHIHEKG-OUAUKWLOSA-N
XLogP1.86
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-propylpiperidine-3-carboxylic acid (CID 15886350) is (3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-propylpiperidine-3-carboxylic acid is CCC[C@@H]1C[C@@H](O)[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of (3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-propylpiperidine-3-carboxylic acid?
The InChIKey is PUMUZSGXHIHEKG-OUAUKWLOSA-N. The full InChI is InChI=1S/C14H25NO5/c1-5-6-9-7-11(16)10(12(17)18)8-15(9)13(19)20-14(2,3)4/h9-11,16H,5-8H2,1-4H3,(H,17,18)/t9-,10+,11-/m1/s1.
What are the key properties of (3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-propylpiperidine-3-carboxylic acid?
(3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-propylpiperidine-3-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 15886350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).