tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate

C38H56N4O6 — CID 158985906

IUPACtert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate
SMILESCN(C)C(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.CN(C)C(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/2C19H28N2O3/c2*1-18(2,3)24-17(23)21-13-11-19(12-14-21,16(22)20(4)5)15-9-7-6-8-10-15/h2*6-10H,11-14H2,1-5H3
InChIKeyJPOJLGGEWOPJTQ-UHFFFAOYSA-N
MW664.89 g/mol
LogP6.09
Rot. Bonds4

About tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate

tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate (PubChem CID 158985906) has the molecular formula C38H56N4O6 and a molecular weight of 664.89 g/mol. Its IUPAC name is tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate
PubChem CID158985906
Molecular FormulaC38H56N4O6
Molecular Weight664.89 g/mol
Exact Mass664.42
IUPAC Nametert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate
SMILESCN(C)C(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.CN(C)C(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/2C19H28N2O3/c2*1-18(2,3)24-17(23)21-13-11-19(12-14-21,16(22)20(4)5)15-9-7-6-8-10-15/h2*6-10H,11-14H2,1-5H3
InChIKeyJPOJLGGEWOPJTQ-UHFFFAOYSA-N
XLogP6.09
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.89
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-phenyl-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
CID 22741767
tert-butyl 4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carboxylate
CID 67422951
tert-butyl 4-(morpholine-4-carbonyl)-4-phenylpiperidine-1-carboxylate
CID 67341747
1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 145196353
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-3-ylpiperidine-4-carboxylic acid
CID 54382242
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 4892293
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid
CID 4891661
(2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid
CID 7665210
tert-butyl 4-ethenyl-4-phenylpiperidine-1-carboxylate
CID 25133272
(2R,3R)-3-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid
CID 7647391
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate (CID 158985906) is tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate is CN(C)C(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.CN(C)C(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate?
The InChIKey is JPOJLGGEWOPJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H28N2O3/c2*1-18(2,3)24-17(23)21-13-11-19(12-14-21,16(22)20(4)5)15-9-7-6-8-10-15/h2*6-10H,11-14H2,1-5H3.
What are the key properties of tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate?
tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate has a molecular weight of 664.89 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 158985906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).