ethyl (2S)-2-hydroxy-2-methyl-3-(4-phenylmethoxypiperidin-1-yl)propanoate

C18H27NO4 — CID 97308855

IUPACethyl (2S)-2-hydroxy-2-methyl-3-(4-phenylmethoxypiperidin-1-yl)propanoate
SMILESCCOC(=O)[C@@](C)(O)CN1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C18H27NO4/c1-3-22-17(20)18(2,21)14-19-11-9-16(10-12-19)23-13-15-7-5-4-6-8-15/h4-8,16,21H,3,9-14H2,1-2H3/t18-/m0/s1
InChIKeyVTXIZXJBBQZFCU-SFHVURJKSA-N
MW321.42 g/mol
LogP1.98
Rot. Bonds7

About ethyl (2S)-2-hydroxy-2-methyl-3-(4-phenylmethoxypiperidin-1-yl)propanoate

ethyl (2S)-2-hydroxy-2-methyl-3-(4-phenylmethoxypiperidin-1-yl)propanoate (PubChem CID 97308855) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-2-methyl-3-(4-phenylmethoxypiperidin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-2-methyl-3-(4-phenylmethoxypiperidin-1-yl)propanoate
PubChem CID97308855
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nameethyl (2S)-2-hydroxy-2-methyl-3-(4-phenylmethoxypiperidin-1-yl)propanoate
SMILESCCOC(=O)[C@@](C)(O)CN1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C18H27NO4/c1-3-22-17(20)18(2,21)14-19-11-9-16(10-12-19)23-13-15-7-5-4-6-8-15/h4-8,16,21H,3,9-14H2,1-2H3/t18-/m0/s1
InChIKeyVTXIZXJBBQZFCU-SFHVURJKSA-N
XLogP1.98
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-phenyl-1-(4-phenylmethoxypiperidin-1-yl)propan-1-one
CID 120587581
N-methyl-4-phenylmethoxypiperidine-1-carboxamide
CID 131216132
1-benzyl-4-phenylmethoxypiperidine
CID 15892976
1-benzyl-4-phenylmethoxypiperidine;hydrochloride
CID 18919828
(2S)-2-(4-phenylmethoxypiperidin-1-yl)hexanamide
CID 95255810
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
benzyl 3-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropanoate;hydrochloride
CID 68584094
ethyl 3-bromo-4-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 55565725
1-(4-phenylmethoxycyclohexyl)butan-2-one
CID 91074255
4-(4-phenylmethoxycyclohexyl)butan-2-one
CID 67412875
4-phenylmethoxyazepane-1-carboxylic acid
CID 77320736
ethane;(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate
CID 91399411

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxy-2-methyl-3-(4-phenylmethoxypiperidin-1-yl)propanoate?
The IUPAC name of ethyl (2S)-2-hydroxy-2-methyl-3-(4-phenylmethoxypiperidin-1-yl)propanoate (CID 97308855) is ethyl (2S)-2-hydroxy-2-methyl-3-(4-phenylmethoxypiperidin-1-yl)propanoate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-2-methyl-3-(4-phenylmethoxypiperidin-1-yl)propanoate?
The canonical SMILES for ethyl (2S)-2-hydroxy-2-methyl-3-(4-phenylmethoxypiperidin-1-yl)propanoate is CCOC(=O)[C@@](C)(O)CN1CCC(OCc2ccccc2)CC1.
What is the InChIKey of ethyl (2S)-2-hydroxy-2-methyl-3-(4-phenylmethoxypiperidin-1-yl)propanoate?
The InChIKey is VTXIZXJBBQZFCU-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27NO4/c1-3-22-17(20)18(2,21)14-19-11-9-16(10-12-19)23-13-15-7-5-4-6-8-15/h4-8,16,21H,3,9-14H2,1-2H3/t18-/m0/s1.
What are the key properties of ethyl (2S)-2-hydroxy-2-methyl-3-(4-phenylmethoxypiperidin-1-yl)propanoate?
ethyl (2S)-2-hydroxy-2-methyl-3-(4-phenylmethoxypiperidin-1-yl)propanoate has a molecular weight of 321.42 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-2-methyl-3-(4-phenylmethoxypiperidin-1-yl)propanoate is sourced from PubChem (CID 97308855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).