ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate

C17H26NO2+ — CID 6962639

IUPACethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](C[C@@H](C)c2ccccc2)CC1
InChIInChI=1S/C17H25NO2/c1-3-20-17(19)16-9-11-18(12-10-16)13-14(2)15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3/p+1/t14-/m1/s1
InChIKeyWTKZLMHFHCIAGK-CQSZACIVSA-O
MW276.40 g/mol
LogP1.65
Rot. Bonds5

About ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate

ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate (PubChem CID 6962639) has the molecular formula C17H26NO2+ and a molecular weight of 276.40 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate
PubChem CID6962639
Molecular FormulaC17H26NO2+
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Nameethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](C[C@@H](C)c2ccccc2)CC1
InChIInChI=1S/C17H25NO2/c1-3-20-17(19)16-9-11-18(12-10-16)13-14(2)15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3/p+1/t14-/m1/s1
InChIKeyWTKZLMHFHCIAGK-CQSZACIVSA-O
XLogP1.65
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 6940146
N-cycloheptyl-1-[(2R)-2-phenylpropyl]piperidin-1-ium-4-carboxamide
CID 7299939
ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931490
ethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate
CID 7124046
ethyl 1-[2-[[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772993
ethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate
CID 119738180
ethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride
CID 119738179
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
ethyl 1-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]piperidine-4-carboxylate
CID 9046776
ethyl (2R)-1-(2,2-diphenylethyl)piperidin-1-ium-2-carboxylate
CID 6943132

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate (CID 6962639) is ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](C[C@@H](C)c2ccccc2)CC1.
What is the InChIKey of ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate?
The InChIKey is WTKZLMHFHCIAGK-CQSZACIVSA-O. The full InChI is InChI=1S/C17H25NO2/c1-3-20-17(19)16-9-11-18(12-10-16)13-14(2)15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3/p+1/t14-/m1/s1.
What are the key properties of ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate has a molecular weight of 276.40 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 6962639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).