tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate

C18H26ClNO3 — CID 70883065

IUPACtert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@](CCO)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H26ClNO3/c1-17(2,3)23-16(22)20-11-4-9-18(13-20,10-12-21)14-5-7-15(19)8-6-14/h5-8,21H,4,9-13H2,1-3H3/t18-/m1/s1
InChIKeyVEGXBEVEHWNJCM-GOSISDBHSA-N
MW339.86 g/mol
LogP3.99
Rot. Bonds3

About tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate

tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate (PubChem CID 70883065) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate
PubChem CID70883065
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Nametert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@](CCO)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H26ClNO3/c1-17(2,3)23-16(22)20-11-4-9-18(13-20,10-12-21)14-5-7-15(19)8-6-14/h5-8,21H,4,9-13H2,1-3H3/t18-/m1/s1
InChIKeyVEGXBEVEHWNJCM-GOSISDBHSA-N
XLogP3.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-(4-chlorophenyl)-3-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidine-1-carboxylate
CID 70883066
tert-butyl (3S)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
CID 146631053
tert-butyl (3R)-3-ethyl-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 16723836
tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256002
tert-butyl 4-(aminomethyl)-4-(4-chlorophenyl)piperidine-1-carboxylate;4-[1-(4-chlorophenyl)cyclohexyl]butan-2-one
CID 160917447
tert-butyl 3-(3,4-dichlorophenyl)-3-[3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]piperidine-1-carboxylate
CID 10674524
tert-butyl 2-[[1-(4-chlorophenyl)cyclobutyl]methoxy]acetate
CID 66685725
[4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid
CID 16658019
tert-butyl 4-(4-chlorophenyl)-3-ethyl-4-hydroxypiperidine-1-carboxylate
CID 66757895
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate
CID 87531508
tert-butyl (3S)-3-[(3S)-3-amino-4-methoxy-2-oxobutyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
CID 158561994

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate (CID 70883065) is tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@](CCO)(c2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate?
The InChIKey is VEGXBEVEHWNJCM-GOSISDBHSA-N. The full InChI is InChI=1S/C18H26ClNO3/c1-17(2,3)23-16(22)20-11-4-9-18(13-20,10-12-21)14-5-7-15(19)8-6-14/h5-8,21H,4,9-13H2,1-3H3/t18-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate?
tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate has a molecular weight of 339.86 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate is sourced from PubChem (CID 70883065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).