tert-butyl 4-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate

C18H25Cl2NO3 — CID 166438955

IUPACtert-butyl 4-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@H](CO)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H25Cl2NO3/c1-18(2,3)24-17(23)21-8-6-12(7-9-21)14(11-22)13-4-5-15(19)16(20)10-13/h4-5,10,12,14,22H,6-9,11H2,1-3H3/t14-/m0/s1
InChIKeyZHZCHPHWIWDXKK-AWEZNQCLSA-N
MW374.31 g/mol
LogP4.72
Rot. Bonds3

About tert-butyl 4-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate

tert-butyl 4-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate (PubChem CID 166438955) has the molecular formula C18H25Cl2NO3 and a molecular weight of 374.31 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate
PubChem CID166438955
Molecular FormulaC18H25Cl2NO3
Molecular Weight374.31 g/mol
Exact Mass373.12
IUPAC Nametert-butyl 4-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@H](CO)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H25Cl2NO3/c1-18(2,3)24-17(23)21-8-6-12(7-9-21)14(11-22)13-4-5-15(19)16(20)10-13/h4-5,10,12,14,22H,6-9,11H2,1-3H3/t14-/m0/s1
InChIKeyZHZCHPHWIWDXKK-AWEZNQCLSA-N
XLogP4.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate (CID 166438955) is tert-butyl 4-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC([C@H](CO)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate?
The InChIKey is ZHZCHPHWIWDXKK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25Cl2NO3/c1-18(2,3)24-17(23)21-8-6-12(7-9-21)14(11-22)13-4-5-15(19)16(20)10-13/h4-5,10,12,14,22H,6-9,11H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl 4-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate?
tert-butyl 4-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate has a molecular weight of 374.31 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 166438955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).