3-(3-methoxyphenyl)propyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate

C22H34N2O4 — CID 10668143

IUPAC3-(3-methoxyphenyl)propyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate
SMILESCOc1cccc(CCCOC(=O)[C@@H]2CCCCN2C(=O)NCC(C)(C)C)c1
InChIInChI=1S/C22H34N2O4/c1-22(2,3)16-23-21(26)24-13-6-5-12-19(24)20(25)28-14-8-10-17-9-7-11-18(15-17)27-4/h7,9,11,15,19H,5-6,8,10,12-14,16H2,1-4H3,(H,23,26)/t19-/m0/s1
InChIKeyIAVXVWUUKMTQNT-IBGZPJMESA-N
MW390.52 g/mol
LogP3.78
Rot. Bonds7

About 3-(3-methoxyphenyl)propyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate

3-(3-methoxyphenyl)propyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate (PubChem CID 10668143) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)propyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name3-(3-methoxyphenyl)propyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate
PubChem CID10668143
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Name3-(3-methoxyphenyl)propyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate
SMILESCOc1cccc(CCCOC(=O)[C@@H]2CCCCN2C(=O)NCC(C)(C)C)c1
InChIInChI=1S/C22H34N2O4/c1-22(2,3)16-23-21(26)24-13-6-5-12-19(24)20(25)28-14-8-10-17-9-7-11-18(15-17)27-4/h7,9,11,15,19H,5-6,8,10,12-14,16H2,1-4H3,(H,23,26)/t19-/m0/s1
InChIKeyIAVXVWUUKMTQNT-IBGZPJMESA-N
XLogP3.78
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxyphenyl)ethyl 1-benzoylpiperidine-2-carboxylate
CID 166373036
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61208442
methyl (2R)-1-[2-(3-methoxyphenyl)acetyl]piperidine-2-carboxylate
CID 79835955
1-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61208248
(3-methoxyphenyl)methyl 1-butanoylpyrrolidine-2-carboxylate
CID 60529591
methyl (2R)-1-[(3-methoxyphenyl)carbamoyl]piperidine-2-carboxylate
CID 115536153
2-(2-hydroxyethyl)-N-[2-(3-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 108901080
2-(3-methoxyphenyl)ethyl cyclobutanecarboxylate
CID 175477899
1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid
CID 64559530
3-phenylpropyl 1-(2,3,3-trimethylpentanoyl)piperidine-2-carboxylate
CID 142189672
4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 21258245
(2S)-N-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503231

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)propyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate?
The IUPAC name of 3-(3-methoxyphenyl)propyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate (CID 10668143) is 3-(3-methoxyphenyl)propyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate.
What is the SMILES notation for 3-(3-methoxyphenyl)propyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate?
The canonical SMILES for 3-(3-methoxyphenyl)propyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate is COc1cccc(CCCOC(=O)[C@@H]2CCCCN2C(=O)NCC(C)(C)C)c1.
What is the InChIKey of 3-(3-methoxyphenyl)propyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate?
The InChIKey is IAVXVWUUKMTQNT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H34N2O4/c1-22(2,3)16-23-21(26)24-13-6-5-12-19(24)20(25)28-14-8-10-17-9-7-11-18(15-17)27-4/h7,9,11,15,19H,5-6,8,10,12-14,16H2,1-4H3,(H,23,26)/t19-/m0/s1.
What are the key properties of 3-(3-methoxyphenyl)propyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate?
3-(3-methoxyphenyl)propyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)propyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate is sourced from PubChem (CID 10668143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).