methyl 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxylate

C18H25NO3 — CID 100539386

IUPACmethyl 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CCc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C18H25NO3/c1-13-4-5-15(12-14(13)2)6-7-17(20)19-10-8-16(9-11-19)18(21)22-3/h4-5,12,16H,6-11H2,1-3H3
InChIKeyVXHOKJQAHIRFPE-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.65
Rot. Bonds4

About methyl 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxylate

methyl 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxylate (PubChem CID 100539386) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is methyl 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxylate
PubChem CID100539386
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namemethyl 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CCc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C18H25NO3/c1-13-4-5-15(12-14(13)2)6-7-17(20)19-10-8-16(9-11-19)18(21)22-3/h4-5,12,16H,6-11H2,1-3H3
InChIKeyVXHOKJQAHIRFPE-UHFFFAOYSA-N
XLogP2.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3S)-1-[3-(3,4-dimethylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982349
ethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate
CID 71514462
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
methyl 1-[3-(2-hydroxyphenyl)propanoyl]piperidine-4-carboxylate
CID 43409066
1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 84613853
ethyl 1-[3-(3-fluorophenyl)propanoyl]piperidine-4-carboxylate
CID 110675452
methyl 1-[3-(2-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 43404780
ethyl 1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 35763528
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 75405723
3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178593
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 51275806
3-(4-methoxy-3-methylphenyl)-1-piperazin-1-ylpropan-1-one
CID 82133342

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxylate (CID 100539386) is methyl 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CCc2ccc(C)c(C)c2)CC1.
What is the InChIKey of methyl 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxylate?
The InChIKey is VXHOKJQAHIRFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13-4-5-15(12-14(13)2)6-7-17(20)19-10-8-16(9-11-19)18(21)22-3/h4-5,12,16H,6-11H2,1-3H3.
What are the key properties of methyl 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxylate?
methyl 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 100539386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).