tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate

C19H27NO4 — CID 176562810

IUPACtert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
SMILESCOC(=O)c1ccc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C19H27NO4/c1-13-11-14(8-9-16(13)17(21)23-5)15-7-6-10-20(12-15)18(22)24-19(2,3)4/h8-9,11,15H,6-7,10,12H2,1-5H3/t15-/m0/s1
InChIKeyFAHSEWQUKXLGBQ-HNNXBMFYSA-N
MW333.43 g/mol
LogP3.90
Rot. Bonds2

About tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate

tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate (PubChem CID 176562810) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
PubChem CID176562810
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nametert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
SMILESCOC(=O)c1ccc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C19H27NO4/c1-13-11-14(8-9-16(13)17(21)23-5)15-7-6-10-20(12-15)18(22)24-19(2,3)4/h8-9,11,15H,6-7,10,12H2,1-5H3/t15-/m0/s1
InChIKeyFAHSEWQUKXLGBQ-HNNXBMFYSA-N
XLogP3.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
methyl 4-cycloheptyl-2-methylbenzoate
CID 135331828
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
CID 169498563
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
4-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylic acid
CID 118628389

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate (CID 176562810) is tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate is COC(=O)c1ccc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1C.
What is the InChIKey of tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate?
The InChIKey is FAHSEWQUKXLGBQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-13-11-14(8-9-16(13)17(21)23-5)15-7-6-10-20(12-15)18(22)24-19(2,3)4/h8-9,11,15H,6-7,10,12H2,1-5H3/t15-/m0/s1.
What are the key properties of tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate?
tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 176562810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).