tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate

C25H30ClN3O4 — CID 20691431

IUPACtert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(Cl)c2)C[C@@H]1CCOc1cc(CO)ccc1C#N
InChIInChI=1S/C25H30ClN3O4/c1-25(2,3)33-24(31)29-11-10-28(21-6-4-5-20(26)14-21)16-22(29)9-12-32-23-13-18(17-30)7-8-19(23)15-27/h4-8,13-14,22,30H,9-12,16-17H2,1-3H3/t22-/m0/s1
InChIKeyKKRIAOIKJMJMMJ-QFIPXVFZSA-N
MW471.99 g/mol
LogP4.60
Rot. Bonds6

About tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate

tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 20691431) has the molecular formula C25H30ClN3O4 and a molecular weight of 471.99 g/mol. Its IUPAC name is tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
PubChem CID20691431
Molecular FormulaC25H30ClN3O4
Molecular Weight471.99 g/mol
Exact Mass471.19
IUPAC Nametert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(Cl)c2)C[C@@H]1CCOc1cc(CO)ccc1C#N
InChIInChI=1S/C25H30ClN3O4/c1-25(2,3)33-24(31)29-11-10-28(21-6-4-5-20(26)14-21)16-22(29)9-12-32-23-13-18(17-30)7-8-19(23)15-27/h4-8,13-14,22,30H,9-12,16-17H2,1-3H3/t22-/m0/s1
InChIKeyKKRIAOIKJMJMMJ-QFIPXVFZSA-N
XLogP4.60
TPSA86.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate (CID 20691431) is tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(Cl)c2)C[C@@H]1CCOc1cc(CO)ccc1C#N.
What is the InChIKey of tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is KKRIAOIKJMJMMJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30ClN3O4/c1-25(2,3)33-24(31)29-11-10-28(21-6-4-5-20(26)14-21)16-22(29)9-12-32-23-13-18(17-30)7-8-19(23)15-27/h4-8,13-14,22,30H,9-12,16-17H2,1-3H3/t22-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate?
tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 471.99 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 20691431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).