tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate

C18H26ClNO3 — CID 155765912

IUPACtert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate
SMILESCC1(O)CCN(C(=O)OC(C)(C)C)[C@@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H26ClNO3/c1-17(2,3)23-16(21)20-10-9-18(4,22)12-15(20)11-13-5-7-14(19)8-6-13/h5-8,15,22H,9-12H2,1-4H3/t15-,18?/m0/s1
InChIKeyDTVRZZKRNNNYDI-BUSXIPJBSA-N
MW339.86 g/mol
LogP4.03
Rot. Bonds2

About tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate

tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate (PubChem CID 155765912) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate
PubChem CID155765912
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Nametert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate
SMILESCC1(O)CCN(C(=O)OC(C)(C)C)[C@@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H26ClNO3/c1-17(2,3)23-16(21)20-10-9-18(4,22)12-15(20)11-13-5-7-14(19)8-6-13/h5-8,15,22H,9-12H2,1-4H3/t15-,18?/m0/s1
InChIKeyDTVRZZKRNNNYDI-BUSXIPJBSA-N
XLogP4.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate;(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperidin-4-ol;hydrochloride
CID 158696797
4-[(4-chlorophenyl)methyl]-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 67715135
tert-butyl 2-[(4-chlorophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 126652464
tert-butyl 2'-benzyl-5-chlorospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 68761279
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate
CID 169321166
tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 131731160
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-fluoropropan-2-yl)morpholine-4-carboxylate
CID 155765780
tert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
CID 155765993
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate
CID 169321059
tert-butyl (2R)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
CID 155576982
tert-butyl 7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 67497681
tert-butyl 5-[(4-chlorophenyl)methyl]-2-(2-methylpyrazol-3-yl)morpholine-4-carboxylate
CID 155577150

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate (CID 155765912) is tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate is CC1(O)CCN(C(=O)OC(C)(C)C)[C@@H](Cc2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate?
The InChIKey is DTVRZZKRNNNYDI-BUSXIPJBSA-N. The full InChI is InChI=1S/C18H26ClNO3/c1-17(2,3)23-16(21)20-10-9-18(4,22)12-15(20)11-13-5-7-14(19)8-6-13/h5-8,15,22H,9-12H2,1-4H3/t15-,18?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate?
tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate has a molecular weight of 339.86 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 155765912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).