methyl (3S,4S)-4-(4-ethynylphenyl)-1-methylpiperidine-3-carboxylate

C16H19NO2 — CID 10801143

IUPACmethyl (3S,4S)-4-(4-ethynylphenyl)-1-methylpiperidine-3-carboxylate
SMILESC#Cc1ccc([C@H]2CCN(C)C[C@H]2C(=O)OC)cc1
InChIInChI=1S/C16H19NO2/c1-4-12-5-7-13(8-6-12)14-9-10-17(2)11-15(14)16(18)19-3/h1,5-8,14-15H,9-11H2,2-3H3/t14-,15-/m1/s1
InChIKeyWDZZOOWETOTPBN-HUUCEWRRSA-N
MW257.33 g/mol
LogP1.88
Rot. Bonds2

About methyl (3S,4S)-4-(4-ethynylphenyl)-1-methylpiperidine-3-carboxylate

methyl (3S,4S)-4-(4-ethynylphenyl)-1-methylpiperidine-3-carboxylate (PubChem CID 10801143) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl (3S,4S)-4-(4-ethynylphenyl)-1-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-(4-ethynylphenyl)-1-methylpiperidine-3-carboxylate
PubChem CID10801143
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namemethyl (3S,4S)-4-(4-ethynylphenyl)-1-methylpiperidine-3-carboxylate
SMILESC#Cc1ccc([C@H]2CCN(C)C[C@H]2C(=O)OC)cc1
InChIInChI=1S/C16H19NO2/c1-4-12-5-7-13(8-6-12)14-9-10-17(2)11-15(14)16(18)19-3/h1,5-8,14-15H,9-11H2,2-3H3/t14-,15-/m1/s1
InChIKeyWDZZOOWETOTPBN-HUUCEWRRSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 50
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 methyl (3S,4S)-4-(4-ethynylphenyl)-1-methylpiperidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-4-(4-ethynylphenyl)-1-methylpiperidine-3-carboxylate (CID 10801143) is methyl (3S,4S)-4-(4-ethynylphenyl)-1-methylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-4-(4-ethynylphenyl)-1-methylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-4-(4-ethynylphenyl)-1-methylpiperidine-3-carboxylate is C#Cc1ccc([C@H]2CCN(C)C[C@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (3S,4S)-4-(4-ethynylphenyl)-1-methylpiperidine-3-carboxylate?
The InChIKey is WDZZOOWETOTPBN-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H19NO2/c1-4-12-5-7-13(8-6-12)14-9-10-17(2)11-15(14)16(18)19-3/h1,5-8,14-15H,9-11H2,2-3H3/t14-,15-/m1/s1.
What are the key properties of methyl (3S,4S)-4-(4-ethynylphenyl)-1-methylpiperidine-3-carboxylate?
methyl (3S,4S)-4-(4-ethynylphenyl)-1-methylpiperidine-3-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-(4-ethynylphenyl)-1-methylpiperidine-3-carboxylate is sourced from PubChem (CID 10801143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).