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

C16H28N2O5 — CID 126563253

IUPAC(3S,5R)-5-(butylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCCCCNC(=O)[C@@H]1C[C@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28N2O5/c1-5-6-7-17-13(19)11-8-12(14(20)21)10-18(9-11)15(22)23-16(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,19)(H,20,21)/t11-,12+/m1/s1
InChIKeyWXGSXPKQPWEBMT-NEPJUHHUSA-N
MW328.41 g/mol
LogP1.86
Rot. Bonds5

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

(3S,5R)-5-(butylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 126563253) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is (3S,5R)-5-(butylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-5-(butylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID126563253
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name(3S,5R)-5-(butylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCCCCNC(=O)[C@@H]1C[C@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28N2O5/c1-5-6-7-17-13(19)11-8-12(14(20)21)10-18(9-11)15(22)23-16(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,19)(H,20,21)/t11-,12+/m1/s1
InChIKeyWXGSXPKQPWEBMT-NEPJUHHUSA-N
XLogP1.86
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Amino-1-[(tert-butoxy)carbonyl]piperidine-3-carboxylic acid
CID 45043169
9-[(Tert-butoxy)carbonyl]-4-oxo-3,9-diazaspiro[5.5]undecane-1-carboxylic acid
CID 71305479
1-(2-(((Tert-butoxy)carbonyl)amino)ethyl)-2-oxopiperidine-3-carboxylic acid
CID 132312644
1-(2-{[(Tert-butoxy)carbonyl]amino}propanoyl)piperidine-3-carboxylic acid
CID 137704378
Methyl 5-((((tert-butoxy)carbonyl)amino)methyl)piperidine-3-carboxylate
CID 137952388
4-Amino-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 105514491
1-[6-[(2-Methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carboxylic acid
CID 10088760
Rel-1-(tert-butyl) 3-methyl (3S,4S)-4-aminopiperidine-1,3-dicarboxylate
CID 10934154
1-(tert-Butyl) 3-methyl (3R,4R)-4-aminopiperidine-1,3-dicarboxylate
CID 11065110
(3R,5S)-1-(tert-butoxycarbonyl)piperidine-3,5-dicarboxylic acid
CID 18665746
trans-1-Tert-butoxycarbonylpiperidine-3,5-dicarboxylic acid
CID 18665747
1-(N-Boc-piperidine-3-carbonyl)piperidine-3-carboxylic acid
CID 21892275

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(butylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-5-(butylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 126563253) is (3S,5R)-5-(butylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-5-(butylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-5-(butylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CCCCNC(=O)[C@@H]1C[C@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (3S,5R)-5-(butylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is WXGSXPKQPWEBMT-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-5-6-7-17-13(19)11-8-12(14(20)21)10-18(9-11)15(22)23-16(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,19)(H,20,21)/t11-,12+/m1/s1.
What are the key properties of (3S,5R)-5-(butylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
(3S,5R)-5-(butylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(butylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 126563253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).