ethyl 1-[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]piperidine-4-carboxylate

C20H29NO4 — CID 93486703

IUPACethyl 1-[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H](C)Oc2cc(C)cc(C)c2C)CC1
InChIInChI=1S/C20H29NO4/c1-6-24-20(23)17-7-9-21(10-8-17)19(22)16(5)25-18-12-13(2)11-14(3)15(18)4/h11-12,16-17H,6-10H2,1-5H3/t16-/m0/s1
InChIKeyQHNYWLIOONLTBF-INIZCTEOSA-N
MW347.46 g/mol
LogP3.18
Rot. Bonds5

About ethyl 1-[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]piperidine-4-carboxylate

ethyl 1-[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]piperidine-4-carboxylate (PubChem CID 93486703) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]piperidine-4-carboxylate
PubChem CID93486703
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nameethyl 1-[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H](C)Oc2cc(C)cc(C)c2C)CC1
InChIInChI=1S/C20H29NO4/c1-6-24-20(23)17-7-9-21(10-8-17)19(22)16(5)25-18-12-13(2)11-14(3)15(18)4/h11-12,16-17H,6-10H2,1-5H3/t16-/m0/s1
InChIKeyQHNYWLIOONLTBF-INIZCTEOSA-N
XLogP3.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(2,3,5-trimethylphenoxy)propanoyl]piperidine-4-carboxylate
CID 46769392
(2R)-1-pyrrolidin-1-yl-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 38004866
(2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 92677756
ethyl 1-[2-(3-methylphenoxy)propanoyl]piperidine-4-carboxylate
CID 78784294
ethyl 1-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperidine-4-carboxylate
CID 925118
ethyl 1-(2-methoxy-4,6-dimethylbenzoyl)piperidine-4-carboxylate
CID 110764961
ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate
CID 99951586
ethyl 1-[2-(4-cyanophenoxy)propanoyl]piperidine-4-carboxylate
CID 47005116
1-[2-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 54793798
ethyl 1-[2-(4-nitrophenoxy)propanoyl]piperidine-4-carboxylate
CID 17230843
ethyl 1-(2-bromopropanoyl)piperidine-4-carboxylate
CID 103693267
ethyl 1-[(2R)-2-chloropropanoyl]piperidine-4-carboxylate
CID 7063284

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]piperidine-4-carboxylate (CID 93486703) is ethyl 1-[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@H](C)Oc2cc(C)cc(C)c2C)CC1.
What is the InChIKey of ethyl 1-[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]piperidine-4-carboxylate?
The InChIKey is QHNYWLIOONLTBF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29NO4/c1-6-24-20(23)17-7-9-21(10-8-17)19(22)16(5)25-18-12-13(2)11-14(3)15(18)4/h11-12,16-17H,6-10H2,1-5H3/t16-/m0/s1.
What are the key properties of ethyl 1-[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]piperidine-4-carboxylate?
ethyl 1-[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]piperidine-4-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 93486703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).