ethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate

C18H27N3O5 — CID 7126214

IUPACethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C[C@H](O)COc2ccc(NC(C)=O)cc2)CC1
InChIInChI=1S/C18H27N3O5/c1-3-25-18(24)21-10-8-20(9-11-21)12-16(23)13-26-17-6-4-15(5-7-17)19-14(2)22/h4-7,16,23H,3,8-13H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeyJCEKTDUGJYIOKN-INIZCTEOSA-N
MW365.43 g/mol
LogP1.16
Rot. Bonds7

About ethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate

ethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate (PubChem CID 7126214) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
PubChem CID7126214
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Nameethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C[C@H](O)COc2ccc(NC(C)=O)cc2)CC1
InChIInChI=1S/C18H27N3O5/c1-3-25-18(24)21-10-8-20(9-11-21)12-16(23)13-26-17-6-4-15(5-7-17)19-14(2)22/h4-7,16,23H,3,8-13H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeyJCEKTDUGJYIOKN-INIZCTEOSA-N
XLogP1.16
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
CID 44891568
ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate
CID 1039038
N-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]acetamide chloride
CID 46863837
ethyl 4-[2-hydroxy-3-(4-propylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride
CID 2770649
ethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 885375
N-[4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]phenyl]acetamide
CID 2962057
ethyl N-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate
CID 102504728
N-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 2962059
N-[4-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 51422964
N-[4-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2950409
N-[4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]acetamide
CID 51422944
ethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 4728847

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate (CID 7126214) is ethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C[C@H](O)COc2ccc(NC(C)=O)cc2)CC1.
What is the InChIKey of ethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate?
The InChIKey is JCEKTDUGJYIOKN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-3-25-18(24)21-10-8-20(9-11-21)12-16(23)13-26-17-6-4-15(5-7-17)19-14(2)22/h4-7,16,23H,3,8-13H2,1-2H3,(H,19,22)/t16-/m0/s1.
What are the key properties of ethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 7126214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).