(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid

C16H28N2O5 — CID 126693971

IUPAC(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
SMILESCC(C)CNC(=O)[C@@H]1C[C@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28N2O5/c1-10(2)7-17-13(19)11-6-12(14(20)21)9-18(8-11)15(22)23-16(3,4)5/h10-12H,6-9H2,1-5H3,(H,17,19)(H,20,21)/t11-,12+/m1/s1
InChIKeyHEFMUQHEAYGRJL-NEPJUHHUSA-N
MW328.41 g/mol
LogP1.72
Rot. Bonds4

About (3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid

(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 126693971) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is (3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID126693971
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
SMILESCC(C)CNC(=O)[C@@H]1C[C@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28N2O5/c1-10(2)7-17-13(19)11-6-12(14(20)21)9-18(8-11)15(22)23-16(3,4)5/h10-12H,6-9H2,1-5H3,(H,17,19)(H,20,21)/t11-,12+/m1/s1
InChIKeyHEFMUQHEAYGRJL-NEPJUHHUSA-N
XLogP1.72
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid (CID 126693971) is (3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid is CC(C)CNC(=O)[C@@H]1C[C@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is HEFMUQHEAYGRJL-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-10(2)7-17-13(19)11-6-12(14(20)21)9-18(8-11)15(22)23-16(3,4)5/h10-12H,6-9H2,1-5H3,(H,17,19)(H,20,21)/t11-,12+/m1/s1.
What are the key properties of (3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid?
(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 126693971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).