[(3S)-hept-6-yn-3-yl] (3R)-1-carbamoylpiperidine-3-carboxylate

C14H22N2O3 — CID 97025607

IUPAC[(3S)-hept-6-yn-3-yl] (3R)-1-carbamoylpiperidine-3-carboxylate
SMILESC#CCC[C@H](CC)OC(=O)[C@@H]1CCCN(C(N)=O)C1
InChIInChI=1S/C14H22N2O3/c1-3-5-8-12(4-2)19-13(17)11-7-6-9-16(10-11)14(15)18/h1,11-12H,4-10H2,2H3,(H2,15,18)/t11-,12+/m1/s1
InChIKeyPDSYBMIKTZIATL-NEPJUHHUSA-N
MW266.34 g/mol
LogP1.51
Rot. Bonds5

About [(3S)-hept-6-yn-3-yl] (3R)-1-carbamoylpiperidine-3-carboxylate

[(3S)-hept-6-yn-3-yl] (3R)-1-carbamoylpiperidine-3-carboxylate (PubChem CID 97025607) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is [(3S)-hept-6-yn-3-yl] (3R)-1-carbamoylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[(3S)-hept-6-yn-3-yl] (3R)-1-carbamoylpiperidine-3-carboxylate
PubChem CID97025607
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name[(3S)-hept-6-yn-3-yl] (3R)-1-carbamoylpiperidine-3-carboxylate
SMILESC#CCC[C@H](CC)OC(=O)[C@@H]1CCCN(C(N)=O)C1
InChIInChI=1S/C14H22N2O3/c1-3-5-8-12(4-2)19-13(17)11-7-6-9-16(10-11)14(15)18/h1,11-12H,4-10H2,2H3,(H2,15,18)/t11-,12+/m1/s1
InChIKeyPDSYBMIKTZIATL-NEPJUHHUSA-N
XLogP1.51
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-hept-6-yn-3-yl] (3R)-1-carbamoylpiperidine-3-carboxylate?
The IUPAC name of [(3S)-hept-6-yn-3-yl] (3R)-1-carbamoylpiperidine-3-carboxylate (CID 97025607) is [(3S)-hept-6-yn-3-yl] (3R)-1-carbamoylpiperidine-3-carboxylate.
What is the SMILES notation for [(3S)-hept-6-yn-3-yl] (3R)-1-carbamoylpiperidine-3-carboxylate?
The canonical SMILES for [(3S)-hept-6-yn-3-yl] (3R)-1-carbamoylpiperidine-3-carboxylate is C#CCC[C@H](CC)OC(=O)[C@@H]1CCCN(C(N)=O)C1.
What is the InChIKey of [(3S)-hept-6-yn-3-yl] (3R)-1-carbamoylpiperidine-3-carboxylate?
The InChIKey is PDSYBMIKTZIATL-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-5-8-12(4-2)19-13(17)11-7-6-9-16(10-11)14(15)18/h1,11-12H,4-10H2,2H3,(H2,15,18)/t11-,12+/m1/s1.
What are the key properties of [(3S)-hept-6-yn-3-yl] (3R)-1-carbamoylpiperidine-3-carboxylate?
[(3S)-hept-6-yn-3-yl] (3R)-1-carbamoylpiperidine-3-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-hept-6-yn-3-yl] (3R)-1-carbamoylpiperidine-3-carboxylate is sourced from PubChem (CID 97025607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).