ethyl (3S,4R)-3-phenylpiperidine-4-carboxylate;hydrochloride

C14H20ClNO2 — CID 6602946

IUPACethyl (3S,4R)-3-phenylpiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1CCNC[C@@H]1c1ccccc1.Cl
InChIInChI=1S/C14H19NO2.ClH/c1-2-17-14(16)12-8-9-15-10-13(12)11-6-4-3-5-7-11;/h3-7,12-13,15H,2,8-10H2,1H3;1H/t12-,13-;/m1./s1
InChIKeyBLNBLWBHPDETJV-OJERSXHUSA-N
MW269.77 g/mol
LogP2.36
Rot. Bonds3

About ethyl (3S,4R)-3-phenylpiperidine-4-carboxylate;hydrochloride

ethyl (3S,4R)-3-phenylpiperidine-4-carboxylate;hydrochloride (PubChem CID 6602946) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is ethyl (3S,4R)-3-phenylpiperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S,4R)-3-phenylpiperidine-4-carboxylate;hydrochloride
PubChem CID6602946
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Nameethyl (3S,4R)-3-phenylpiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1CCNC[C@@H]1c1ccccc1.Cl
InChIInChI=1S/C14H19NO2.ClH/c1-2-17-14(16)12-8-9-15-10-13(12)11-6-4-3-5-7-11;/h3-7,12-13,15H,2,8-10H2,1H3;1H/t12-,13-;/m1./s1
InChIKeyBLNBLWBHPDETJV-OJERSXHUSA-N
XLogP2.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Meperidine
CID 4058
Methylphenidate
CID 4158
Focalin
CID 154100
Meperidine Hydrochloride
CID 5750
Methylphenidate Hydrochloride
CID 9280
Dexmethylphenidate
CID 154101
Normeperidine
CID 32414
Ethylphenidate
CID 3080846
4-Fluoromethylphenidate
CID 52944002
4-Piperidinecarboxylic acid, 4-phenyl-, ethyl ester, hydrochloride (1:1)
CID 53444519
L-Threo-methylphenidate
CID 10657292
L-threo-Methylphenidate hydrochloride
CID 45259401

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-3-phenylpiperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl (3S,4R)-3-phenylpiperidine-4-carboxylate;hydrochloride (CID 6602946) is ethyl (3S,4R)-3-phenylpiperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (3S,4R)-3-phenylpiperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl (3S,4R)-3-phenylpiperidine-4-carboxylate;hydrochloride is CCOC(=O)[C@@H]1CCNC[C@@H]1c1ccccc1.Cl.
What is the InChIKey of ethyl (3S,4R)-3-phenylpiperidine-4-carboxylate;hydrochloride?
The InChIKey is BLNBLWBHPDETJV-OJERSXHUSA-N. The full InChI is InChI=1S/C14H19NO2.ClH/c1-2-17-14(16)12-8-9-15-10-13(12)11-6-4-3-5-7-11;/h3-7,12-13,15H,2,8-10H2,1H3;1H/t12-,13-;/m1./s1.
What are the key properties of ethyl (3S,4R)-3-phenylpiperidine-4-carboxylate;hydrochloride?
ethyl (3S,4R)-3-phenylpiperidine-4-carboxylate;hydrochloride has a molecular weight of 269.77 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-3-phenylpiperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 6602946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).