ethyl 1-[(2S)-2-hydroxy-3-[(1S)-1-phenylpropoxy]propyl]piperidine-4-carboxylate

C20H31NO4 — CID 7025209

IUPACethyl 1-[(2S)-2-hydroxy-3-[(1S)-1-phenylpropoxy]propyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C[C@H](O)CO[C@@H](CC)c2ccccc2)CC1
InChIInChI=1S/C20H31NO4/c1-3-19(16-8-6-5-7-9-16)25-15-18(22)14-21-12-10-17(11-13-21)20(23)24-4-2/h5-9,17-19,22H,3-4,10-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyCKONUNUKDQTABY-OALUTQOASA-N
MW349.47 g/mol
LogP2.79
Rot. Bonds9

About ethyl 1-[(2S)-2-hydroxy-3-[(1S)-1-phenylpropoxy]propyl]piperidine-4-carboxylate

ethyl 1-[(2S)-2-hydroxy-3-[(1S)-1-phenylpropoxy]propyl]piperidine-4-carboxylate (PubChem CID 7025209) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-hydroxy-3-[(1S)-1-phenylpropoxy]propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-2-hydroxy-3-[(1S)-1-phenylpropoxy]propyl]piperidine-4-carboxylate
PubChem CID7025209
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nameethyl 1-[(2S)-2-hydroxy-3-[(1S)-1-phenylpropoxy]propyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C[C@H](O)CO[C@@H](CC)c2ccccc2)CC1
InChIInChI=1S/C20H31NO4/c1-3-19(16-8-6-5-7-9-16)25-15-18(22)14-21-12-10-17(11-13-21)20(23)24-4-2/h5-9,17-19,22H,3-4,10-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyCKONUNUKDQTABY-OALUTQOASA-N
XLogP2.79
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[2-hydroxy-3-(1-phenylpropoxy)propyl]piperidine-4-carboxylate chloride
CID 53352733
(2R)-1-[(2R)-2-methylpiperidin-1-yl]-3-[(1S)-1-phenylpropoxy]propan-2-ol
CID 124814286
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S)-1-phenylpropoxy]propan-2-ol
CID 7025229
ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate
CID 3409235
ethyl 1-[2-hydroxy-3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidine-4-carboxylate
CID 3357686
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(1-phenylpropoxy)propan-2-ol;dihydrochloride
CID 45126159
benzene;ethyl 1-ethylpiperidine-4-carboxylate
CID 90944118
ethyl 1-[(2S)-3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperidine-4-carboxylate
CID 92503993
methyl 1-(2-hydroxy-2-phenylethyl)piperidine-4-carboxylate
CID 60632376
ethyl 1-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]piperidine-4-carboxylate
CID 9046776
ethyl 1-[2-hydroxy-3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylate
CID 166256415
ethyl 1-(benzhydrylcarbamoyl)piperidine-4-carboxylate
CID 108867399

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-2-hydroxy-3-[(1S)-1-phenylpropoxy]propyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2S)-2-hydroxy-3-[(1S)-1-phenylpropoxy]propyl]piperidine-4-carboxylate (CID 7025209) is ethyl 1-[(2S)-2-hydroxy-3-[(1S)-1-phenylpropoxy]propyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-2-hydroxy-3-[(1S)-1-phenylpropoxy]propyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-2-hydroxy-3-[(1S)-1-phenylpropoxy]propyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C[C@H](O)CO[C@@H](CC)c2ccccc2)CC1.
What is the InChIKey of ethyl 1-[(2S)-2-hydroxy-3-[(1S)-1-phenylpropoxy]propyl]piperidine-4-carboxylate?
The InChIKey is CKONUNUKDQTABY-OALUTQOASA-N. The full InChI is InChI=1S/C20H31NO4/c1-3-19(16-8-6-5-7-9-16)25-15-18(22)14-21-12-10-17(11-13-21)20(23)24-4-2/h5-9,17-19,22H,3-4,10-15H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of ethyl 1-[(2S)-2-hydroxy-3-[(1S)-1-phenylpropoxy]propyl]piperidine-4-carboxylate?
ethyl 1-[(2S)-2-hydroxy-3-[(1S)-1-phenylpropoxy]propyl]piperidine-4-carboxylate has a molecular weight of 349.47 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-2-hydroxy-3-[(1S)-1-phenylpropoxy]propyl]piperidine-4-carboxylate is sourced from PubChem (CID 7025209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).