2-(3,4-dimethylphenoxy)ethyl (2S)-piperidine-2-carboxylate

C16H23NO3 — CID 122595161

IUPAC2-(3,4-dimethylphenoxy)ethyl (2S)-piperidine-2-carboxylate
SMILESCc1ccc(OCCOC(=O)[C@@H]2CCCCN2)cc1C
InChIInChI=1S/C16H23NO3/c1-12-6-7-14(11-13(12)2)19-9-10-20-16(18)15-5-3-4-8-17-15/h6-7,11,15,17H,3-5,8-10H2,1-2H3/t15-/m0/s1
InChIKeyAPASHKNDUCWXKQ-HNNXBMFYSA-N
MW277.36 g/mol
LogP2.37
Rot. Bonds5

About 2-(3,4-dimethylphenoxy)ethyl (2S)-piperidine-2-carboxylate

2-(3,4-dimethylphenoxy)ethyl (2S)-piperidine-2-carboxylate (PubChem CID 122595161) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)ethyl (2S)-piperidine-2-carboxylate.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)ethyl (2S)-piperidine-2-carboxylate
PubChem CID122595161
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-(3,4-dimethylphenoxy)ethyl (2S)-piperidine-2-carboxylate
SMILESCc1ccc(OCCOC(=O)[C@@H]2CCCCN2)cc1C
InChIInChI=1S/C16H23NO3/c1-12-6-7-14(11-13(12)2)19-9-10-20-16(18)15-5-3-4-8-17-15/h6-7,11,15,17H,3-5,8-10H2,1-2H3/t15-/m0/s1
InChIKeyAPASHKNDUCWXKQ-HNNXBMFYSA-N
XLogP2.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.37
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-phenoxyethyl (2R)-piperidine-2-carboxylate
CID 79034822
2-phenoxyethyl pyrrolidine-2-carboxylate
CID 61302272
3-(3,4-dimethylphenoxy)-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119514495
butyl (2S)-piperidine-2-carboxylate
CID 54130362
propyl piperidine-2-carboxylate
CID 43248024
azepan-2-yl-(3,4-dimethylphenyl)methanone
CID 116582591
2-ethoxyethyl piperidine-2-carboxylate
CID 61278011
2-methyl-4-(2-piperidin-2-ylethoxy)benzamide
CID 81276506
(2-ethyl-4-propoxyphenyl)-pyrrolidin-2-ylmethanone
CID 82552016
N-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxamide
CID 119266821
N-(cyclopentylmethyl)-2-(3,4-dimethylphenoxy)ethanamine
CID 62571201
N-[3-(4-methylphenoxy)propyl]piperidine-2-carboxamide
CID 119308262

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)ethyl (2S)-piperidine-2-carboxylate?
The IUPAC name of 2-(3,4-dimethylphenoxy)ethyl (2S)-piperidine-2-carboxylate (CID 122595161) is 2-(3,4-dimethylphenoxy)ethyl (2S)-piperidine-2-carboxylate.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)ethyl (2S)-piperidine-2-carboxylate?
The canonical SMILES for 2-(3,4-dimethylphenoxy)ethyl (2S)-piperidine-2-carboxylate is Cc1ccc(OCCOC(=O)[C@@H]2CCCCN2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)ethyl (2S)-piperidine-2-carboxylate?
The InChIKey is APASHKNDUCWXKQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-6-7-14(11-13(12)2)19-9-10-20-16(18)15-5-3-4-8-17-15/h6-7,11,15,17H,3-5,8-10H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-(3,4-dimethylphenoxy)ethyl (2S)-piperidine-2-carboxylate?
2-(3,4-dimethylphenoxy)ethyl (2S)-piperidine-2-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)ethyl (2S)-piperidine-2-carboxylate is sourced from PubChem (CID 122595161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).