ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate

C19H30N2O4 — CID 1039038

IUPACethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C[C@H](O)COc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C19H30N2O4/c1-4-24-19(23)21-11-9-20(10-12-21)13-17(22)14-25-18-7-5-16(6-8-18)15(2)3/h5-8,15,17,22H,4,9-14H2,1-3H3/t17-/m0/s1
InChIKeyFYVQYYIHSJJMDX-KRWDZBQOSA-N
MW350.46 g/mol
LogP2.32
Rot. Bonds7

About ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate (PubChem CID 1039038) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate
PubChem CID1039038
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Nameethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C[C@H](O)COc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C19H30N2O4/c1-4-24-19(23)21-11-9-20(10-12-21)13-17(22)14-25-18-7-5-16(6-8-18)15(2)3/h5-8,15,17,22H,4,9-14H2,1-3H3/t17-/m0/s1
InChIKeyFYVQYYIHSJJMDX-KRWDZBQOSA-N
XLogP2.32
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 51623853
ethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 7126214
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
ethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
CID 44891568
1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 21237689
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 1109343
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065755
ethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 4728847
ethyl 4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]piperazine-1-carboxylate
CID 27646446
1-(4-aminophenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 43364508
ethyl 2-(4-chlorophenyl)-2-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate
CID 42926682

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate (CID 1039038) is ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C[C@H](O)COc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate?
The InChIKey is FYVQYYIHSJJMDX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-4-24-19(23)21-11-9-20(10-12-21)13-17(22)14-25-18-7-5-16(6-8-18)15(2)3/h5-8,15,17,22H,4,9-14H2,1-3H3/t17-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 1039038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).