methyl (3S)-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylate

C16H19NO2 — CID 115537498

IUPACmethyl (3S)-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(CC#Cc2ccccc2)C1
InChIInChI=1S/C16H19NO2/c1-19-16(18)15-10-6-12-17(13-15)11-5-9-14-7-3-2-4-8-14/h2-4,7-8,15H,6,10-13H2,1H3/t15-/m0/s1
InChIKeyKGVSQQDXGHETAS-HNNXBMFYSA-N
MW257.33 g/mol
LogP1.92
Rot. Bonds2

About methyl (3S)-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylate

methyl (3S)-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylate (PubChem CID 115537498) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl (3S)-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylate
PubChem CID115537498
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namemethyl (3S)-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(CC#Cc2ccccc2)C1
InChIInChI=1S/C16H19NO2/c1-19-16(18)15-10-6-12-17(13-15)11-5-9-14-7-3-2-4-8-14/h2-4,7-8,15H,6,10-13H2,1H3/t15-/m0/s1
InChIKeyKGVSQQDXGHETAS-HNNXBMFYSA-N
XLogP1.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-1-(2-hydroxy-2-phenylpropyl)piperidine-3-carboxylate
CID 79037956
methyl 1-[2-oxo-2-(3-phenylprop-2-ynylamino)ethyl]pyrrolidine-2-carboxylate
CID 75371683
2,3-dimethoxy-N-[[(3R)-1-(3-phenylprop-2-ynyl)piperidin-3-yl]methyl]benzamide
CID 25303260
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230
methyl 1-[[4-(aminomethyl)phenyl]methyl]piperidine-3-carboxylate
CID 115533762
methyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate
CID 78918834
methyl 1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 78920387
methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate
CID 79037643
methyl 1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate;hydrochloride
CID 14181476
methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine-3-carboxylate
CID 115880145
methyl 1-(quinolin-4-ylmethyl)piperidine-3-carboxylate
CID 115537032
methyl 1-[2-(2-methylpyrazol-3-yl)ethyl]piperidine-3-carboxylate
CID 103014006

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylate (CID 115537498) is methyl (3S)-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(CC#Cc2ccccc2)C1.
What is the InChIKey of methyl (3S)-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylate?
The InChIKey is KGVSQQDXGHETAS-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-19-16(18)15-10-6-12-17(13-15)11-5-9-14-7-3-2-4-8-14/h2-4,7-8,15H,6,10-13H2,1H3/t15-/m0/s1.
What are the key properties of methyl (3S)-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylate?
methyl (3S)-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylate is sourced from PubChem (CID 115537498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).