tert-butyl (3S)-3-[(S)-hydroxy(phenyl)methyl]piperidine-1-carboxylate

C17H25NO3 — CID 57388688

IUPACtert-butyl (3S)-3-[(S)-hydroxy(phenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]([C@H](O)c2ccccc2)C1
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(20)18-11-7-10-14(12-18)15(19)13-8-5-4-6-9-13/h4-6,8-9,14-15,19H,7,10-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyAOHTUMSYIVWORQ-LSDHHAIUSA-N
MW291.39 g/mol
LogP3.37
Rot. Bonds2

About tert-butyl (3S)-3-[(S)-hydroxy(phenyl)methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(S)-hydroxy(phenyl)methyl]piperidine-1-carboxylate (PubChem CID 57388688) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(S)-hydroxy(phenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(S)-hydroxy(phenyl)methyl]piperidine-1-carboxylate
PubChem CID57388688
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl (3S)-3-[(S)-hydroxy(phenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]([C@H](O)c2ccccc2)C1
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(20)18-11-7-10-14(12-18)15(19)13-8-5-4-6-9-13/h4-6,8-9,14-15,19H,7,10-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyAOHTUMSYIVWORQ-LSDHHAIUSA-N
XLogP3.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl 4-Hydroxy-1-piperidinecarboxylate
CID 2794620
Allosedamine
CID 433956
(R*,R*)-(+-)-1-Methyl-alpha-phenyl-2-piperidineethanol
CID 121504
Tolperisone metabolite
CID 121335
Ethyl 4-hydroxy-4-(2,4,5-trimethylphenyl)piperidine-1-carboxylate
CID 3243816
(alphaS,2S)-1-Methyl-alpha-phenyl-2-piperidineethanol
CID 442657
Benzyl 4-(hydroxymethyl)piperidine-1-carboxylate
CID 736490
1-Phenyl-3-(piperidin-1-yl)propan-1-ol
CID 3719179
2-Hydroxy-piperidine-1-carboxylic acid benzyl ester
CID 10704905
n-Cbz-3-hydroxypiperidine
CID 561665
(R)-Benzyl 3-hydroxypiperidine-1-carboxylate
CID 6932652
rac-benzyl (2R,4R)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 10586714

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(S)-hydroxy(phenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(S)-hydroxy(phenyl)methyl]piperidine-1-carboxylate (CID 57388688) is tert-butyl (3S)-3-[(S)-hydroxy(phenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(S)-hydroxy(phenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(S)-hydroxy(phenyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]([C@H](O)c2ccccc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(S)-hydroxy(phenyl)methyl]piperidine-1-carboxylate?
The InChIKey is AOHTUMSYIVWORQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,3)21-16(20)18-11-7-10-14(12-18)15(19)13-8-5-4-6-9-13/h4-6,8-9,14-15,19H,7,10-12H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(S)-hydroxy(phenyl)methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(S)-hydroxy(phenyl)methyl]piperidine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(S)-hydroxy(phenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 57388688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).