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

C20H29NO5 — CID 7187794

IUPACethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C[C@H](O)COc2ccc(C(=O)CC)cc2)C1
InChIInChI=1S/C20H29NO5/c1-3-19(23)15-7-9-18(10-8-15)26-14-17(22)13-21-11-5-6-16(12-21)20(24)25-4-2/h7-10,16-17,22H,3-6,11-14H2,1-2H3/t16-,17-/m0/s1
InChIKeyXHGFHHHCWUPLHA-IRXDYDNUSA-N
MW363.45 g/mol
LogP2.29
Rot. Bonds9

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

ethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-3-carboxylate (PubChem CID 7187794) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is ethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-3-carboxylate
PubChem CID7187794
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Nameethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C[C@H](O)COc2ccc(C(=O)CC)cc2)C1
InChIInChI=1S/C20H29NO5/c1-3-19(23)15-7-9-18(10-8-15)26-14-17(22)13-21-11-5-6-16(12-21)20(24)25-4-2/h7-10,16-17,22H,3-6,11-14H2,1-2H3/t16-,17-/m0/s1
InChIKeyXHGFHHHCWUPLHA-IRXDYDNUSA-N
XLogP2.29
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidine-3-carboxylate
CID 7150367
ethyl (3R)-1-(3-ethoxy-2-hydroxypropyl)piperidine-3-carboxylate
CID 81338320
ethyl (3R)-1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidine-3-carboxylate
CID 27331776
1-[4-[2-hydroxy-3-[3-(phenoxymethyl)piperidin-1-yl]propoxy]phenyl]propan-1-one
CID 86973070
ethyl 4-[2-hydroxy-3-[3-(morpholine-4-carbonyl)piperidin-1-yl]propoxy]benzoate
CID 55506636
ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxylate
CID 51680135
ethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate
CID 6977814
ethyl 1-[2-hydroxy-3-(2,3,5-trimethylphenoxy)propyl]piperidine-3-carboxylate
CID 16807234
ethyl 1-(2-hydroxybutyl)piperidine-3-carboxylate
CID 60885528
ethyl 1-[2-hydroxy-3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylate
CID 166256415
1-[3-(4-ethylphenoxy)-2-hydroxypropyl]-N,N-dimethylpiperidine-3-carboxamide
CID 110909722
1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7125581

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-3-carboxylate (CID 7187794) is ethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C[C@H](O)COc2ccc(C(=O)CC)cc2)C1.
What is the InChIKey of ethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-3-carboxylate?
The InChIKey is XHGFHHHCWUPLHA-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H29NO5/c1-3-19(23)15-7-9-18(10-8-15)26-14-17(22)13-21-11-5-6-16(12-21)20(24)25-4-2/h7-10,16-17,22H,3-6,11-14H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of ethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-3-carboxylate has a molecular weight of 363.45 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-3-carboxylate is sourced from PubChem (CID 7187794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).