tert-butyl (4S)-4-(2,3-dimethylphenyl)-3-oxopiperidine-1-carboxylate

C18H25NO3 — CID 95566705

IUPACtert-butyl (4S)-4-(2,3-dimethylphenyl)-3-oxopiperidine-1-carboxylate
SMILESCc1cccc([C@@H]2CCN(C(=O)OC(C)(C)C)CC2=O)c1C
InChIInChI=1S/C18H25NO3/c1-12-7-6-8-14(13(12)2)15-9-10-19(11-16(15)20)17(21)22-18(3,4)5/h6-8,15H,9-11H2,1-5H3/t15-/m0/s1
InChIKeyWJZVNVWCRRTLEN-HNNXBMFYSA-N
MW303.40 g/mol
LogP3.60
Rot. Bonds1

About tert-butyl (4S)-4-(2,3-dimethylphenyl)-3-oxopiperidine-1-carboxylate

tert-butyl (4S)-4-(2,3-dimethylphenyl)-3-oxopiperidine-1-carboxylate (PubChem CID 95566705) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl (4S)-4-(2,3-dimethylphenyl)-3-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(2,3-dimethylphenyl)-3-oxopiperidine-1-carboxylate
PubChem CID95566705
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl (4S)-4-(2,3-dimethylphenyl)-3-oxopiperidine-1-carboxylate
SMILESCc1cccc([C@@H]2CCN(C(=O)OC(C)(C)C)CC2=O)c1C
InChIInChI=1S/C18H25NO3/c1-12-7-6-8-14(13(12)2)15-9-10-19(11-16(15)20)17(21)22-18(3,4)5/h6-8,15H,9-11H2,1-5H3/t15-/m0/s1
InChIKeyWJZVNVWCRRTLEN-HNNXBMFYSA-N
XLogP3.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (4R)-4-(2-methylphenyl)-3-oxopiperidine-1-carboxylate
CID 95566700
tert-butyl (4S)-4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate
CID 95566777
tert-butyl (4S)-4-(3-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566665
tert-butyl (4R)-4-(4-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566612
tert-butyl (4R)-4-methyl-3-oxopiperidine-1-carboxylate
CID 97007931
tert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate
CID 95566698
2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171362038
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-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidine-1-carboxylate
CID 52774608

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(2,3-dimethylphenyl)-3-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(2,3-dimethylphenyl)-3-oxopiperidine-1-carboxylate (CID 95566705) is tert-butyl (4S)-4-(2,3-dimethylphenyl)-3-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(2,3-dimethylphenyl)-3-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(2,3-dimethylphenyl)-3-oxopiperidine-1-carboxylate is Cc1cccc([C@@H]2CCN(C(=O)OC(C)(C)C)CC2=O)c1C.
What is the InChIKey of tert-butyl (4S)-4-(2,3-dimethylphenyl)-3-oxopiperidine-1-carboxylate?
The InChIKey is WJZVNVWCRRTLEN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12-7-6-8-14(13(12)2)15-9-10-19(11-16(15)20)17(21)22-18(3,4)5/h6-8,15H,9-11H2,1-5H3/t15-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(2,3-dimethylphenyl)-3-oxopiperidine-1-carboxylate?
tert-butyl (4S)-4-(2,3-dimethylphenyl)-3-oxopiperidine-1-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(2,3-dimethylphenyl)-3-oxopiperidine-1-carboxylate is sourced from PubChem (CID 95566705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).