ditert-butyl (2S,4R,6R)-4-hydroxy-6-phenylpiperidine-1,2-dicarboxylate

C21H31NO5 — CID 72713830

IUPACditert-butyl (2S,4R,6R)-4-hydroxy-6-phenylpiperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H](O)C[C@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO5/c1-20(2,3)26-18(24)17-13-15(23)12-16(14-10-8-7-9-11-14)22(17)19(25)27-21(4,5)6/h7-11,15-17,23H,12-13H2,1-6H3/t15-,16-,17+/m1/s1
InChIKeyCHZOHQYONXFYND-ZACQAIPSSA-N
MW377.48 g/mol
LogP3.83
Rot. Bonds2

About ditert-butyl (2S,4R,6R)-4-hydroxy-6-phenylpiperidine-1,2-dicarboxylate

ditert-butyl (2S,4R,6R)-4-hydroxy-6-phenylpiperidine-1,2-dicarboxylate (PubChem CID 72713830) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is ditert-butyl (2S,4R,6R)-4-hydroxy-6-phenylpiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,4R,6R)-4-hydroxy-6-phenylpiperidine-1,2-dicarboxylate
PubChem CID72713830
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Nameditert-butyl (2S,4R,6R)-4-hydroxy-6-phenylpiperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H](O)C[C@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO5/c1-20(2,3)26-18(24)17-13-15(23)12-16(14-10-8-7-9-11-14)22(17)19(25)27-21(4,5)6/h7-11,15-17,23H,12-13H2,1-6H3/t15-,16-,17+/m1/s1
InChIKeyCHZOHQYONXFYND-ZACQAIPSSA-N
XLogP3.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ditert-butyl (2S,4R,6R)-4-hydroxy-6-phenylpiperidine-1,2-dicarboxylate 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

(3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 664088
(1,1-Dimethylpiperidin-1-ium-4-yl) 2-(dimethylamino)-2-phenylpropanoate
CID 57393500
(3R)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 688607
2-[(Tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 2735649
2-(4-Boc-piperazinyl)-2-phenylacetic acid
CID 2762217
3-phenylpropyl (2S)-1-(2-hydroxy-3,3-dimethylpentanoyl)piperidine-2-carboxylate
CID 44338563
(2S,4R)-1-(2,2-diphenylacetyl)-4-((3-phenylpropyl)oxy)piperidine-2-carboxylic acid
CID 71668042
N-alpha-(t-Butyloxycarbonyl)-N-alpha-methyl-L-phenylglycine
CID 7010620
rel-1-(1,1-Dimethylethyl) (2R,4S)-4-phenyl-1,2-piperidinedicarboxylate
CID 11034087
2-{[(Tert-butoxy)carbonyl](methyl)amino}-2-phenylacetic acid
CID 21877570
1-((Tert-butoxy)carbonyl)-3-phenylpiperidine-2-carboxylic acid
CID 45073941
2-(4-Hydroxypiperidin-1-yl)-2-phenylacetic acid hydrochloride
CID 50988803

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4R,6R)-4-hydroxy-6-phenylpiperidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,4R,6R)-4-hydroxy-6-phenylpiperidine-1,2-dicarboxylate (CID 72713830) is ditert-butyl (2S,4R,6R)-4-hydroxy-6-phenylpiperidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,4R,6R)-4-hydroxy-6-phenylpiperidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,4R,6R)-4-hydroxy-6-phenylpiperidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@H](O)C[C@H](c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,4R,6R)-4-hydroxy-6-phenylpiperidine-1,2-dicarboxylate?
The InChIKey is CHZOHQYONXFYND-ZACQAIPSSA-N. The full InChI is InChI=1S/C21H31NO5/c1-20(2,3)26-18(24)17-13-15(23)12-16(14-10-8-7-9-11-14)22(17)19(25)27-21(4,5)6/h7-11,15-17,23H,12-13H2,1-6H3/t15-,16-,17+/m1/s1.
What are the key properties of ditert-butyl (2S,4R,6R)-4-hydroxy-6-phenylpiperidine-1,2-dicarboxylate?
ditert-butyl (2S,4R,6R)-4-hydroxy-6-phenylpiperidine-1,2-dicarboxylate has a molecular weight of 377.48 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4R,6R)-4-hydroxy-6-phenylpiperidine-1,2-dicarboxylate is sourced from PubChem (CID 72713830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).