tert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate

C17H25NO3 — CID 95566698

IUPACtert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate
SMILESCc1ccccc1[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C17H25NO3/c1-12-7-5-6-8-13(12)14-9-10-18(11-15(14)19)16(20)21-17(2,3)4/h5-8,14-15,19H,9-11H2,1-4H3/t14-,15-/m1/s1
InChIKeyCPDUUDZSURELND-HUUCEWRRSA-N
MW291.39 g/mol
LogP3.08
Rot. Bonds1

About tert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate

tert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate (PubChem CID 95566698) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate
PubChem CID95566698
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate
SMILESCc1ccccc1[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C17H25NO3/c1-12-7-5-6-8-13(12)14-9-10-18(11-15(14)19)16(20)21-17(2,3)4/h5-8,14-15,19H,9-11H2,1-4H3/t14-,15-/m1/s1
InChIKeyCPDUUDZSURELND-HUUCEWRRSA-N
XLogP3.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate
CID 39872168
tert-butyl (3R,4S)-4-(2,6-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566624
(4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 71164310
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58248370
tert-butyl 4-(furan-3-yl)-3-hydroxypiperidine-1-carboxylate
CID 59674744
tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566713
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
tert-butyl (4R)-4-(2-methylphenyl)-3-oxopiperidine-1-carboxylate
CID 95566700
tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
tert-butyl 3-hydroxy-4-(5-methyl-1H-indazol-6-yl)piperidine-1-carboxylate
CID 135274231
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate (CID 95566698) is tert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate is Cc1ccccc1[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1O.
What is the InChIKey of tert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate?
The InChIKey is CPDUUDZSURELND-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-7-5-6-8-13(12)14-9-10-18(11-15(14)19)16(20)21-17(2,3)4/h5-8,14-15,19H,9-11H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 95566698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).