ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-1-ium-3-carboxylate

C18H28NO4+ — CID 7150366

IUPACethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](C[C@H](O)COc2ccccc2C)C1
InChIInChI=1S/C18H27NO4/c1-3-22-18(21)15-8-6-10-19(11-15)12-16(20)13-23-17-9-5-4-7-14(17)2/h4-5,7,9,15-16,20H,3,6,8,10-13H2,1-2H3/p+1/t15-,16+/m1/s1
InChIKeyIKTWWBOPIQJMLJ-CVEARBPZSA-O
MW322.42 g/mol
LogP0.59
Rot. Bonds7

About ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-1-ium-3-carboxylate

ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-1-ium-3-carboxylate (PubChem CID 7150366) has the molecular formula C18H28NO4+ and a molecular weight of 322.42 g/mol. Its IUPAC name is ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-1-ium-3-carboxylate
PubChem CID7150366
Molecular FormulaC18H28NO4+
Molecular Weight322.42 g/mol
Exact Mass322.20
IUPAC Nameethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](C[C@H](O)COc2ccccc2C)C1
InChIInChI=1S/C18H27NO4/c1-3-22-18(21)15-8-6-10-19(11-15)12-16(20)13-23-17-9-5-4-7-14(17)2/h4-5,7,9,15-16,20H,3,6,8,10-13H2,1-2H3/p+1/t15-,16+/m1/s1
InChIKeyIKTWWBOPIQJMLJ-CVEARBPZSA-O
XLogP0.59
TPSA60.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate
CID 7124046
ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidine-3-carboxylate
CID 7150367
ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939655
ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939614
ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6940010
ethyl 1-[(2S)-3-(2,4-dibromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate
CID 2381859
(2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2147880
ethyl (3R)-1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidine-3-carboxylate
CID 27331776
ethyl (3R)-1-[2-oxo-2-(2-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532871
ethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate
CID 6977814
[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] carbamate
CID 76969657
(2R)-1-[2-[(2S)-butan-2-yl]phenoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7025108

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-1-ium-3-carboxylate (CID 7150366) is ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+](C[C@H](O)COc2ccccc2C)C1.
What is the InChIKey of ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-1-ium-3-carboxylate?
The InChIKey is IKTWWBOPIQJMLJ-CVEARBPZSA-O. The full InChI is InChI=1S/C18H27NO4/c1-3-22-18(21)15-8-6-10-19(11-15)12-16(20)13-23-17-9-5-4-7-14(17)2/h4-5,7,9,15-16,20H,3,6,8,10-13H2,1-2H3/p+1/t15-,16+/m1/s1.
What are the key properties of ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-1-ium-3-carboxylate has a molecular weight of 322.42 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 7150366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).