methyl 2-[1-[(1S)-1-phenylethyl]-3,4-dihydro-2H-pyridin-6-yl]propanoate

C17H23NO2 — CID 11659106

IUPACmethyl 2-[1-[(1S)-1-phenylethyl]-3,4-dihydro-2H-pyridin-6-yl]propanoate
SMILESCOC(=O)C(C)C1=CCCCN1[C@@H](C)c1ccccc1
InChIInChI=1S/C17H23NO2/c1-13(17(19)20-3)16-11-7-8-12-18(16)14(2)15-9-5-4-6-10-15/h4-6,9-11,13-14H,7-8,12H2,1-3H3/t13?,14-/m0/s1
InChIKeyKYQVENNMAGZFIL-KZUDCZAMSA-N
MW273.38 g/mol
LogP3.54
Rot. Bonds4

About methyl 2-[1-[(1S)-1-phenylethyl]-3,4-dihydro-2H-pyridin-6-yl]propanoate

methyl 2-[1-[(1S)-1-phenylethyl]-3,4-dihydro-2H-pyridin-6-yl]propanoate (PubChem CID 11659106) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is methyl 2-[1-[(1S)-1-phenylethyl]-3,4-dihydro-2H-pyridin-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[1-[(1S)-1-phenylethyl]-3,4-dihydro-2H-pyridin-6-yl]propanoate
PubChem CID11659106
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Namemethyl 2-[1-[(1S)-1-phenylethyl]-3,4-dihydro-2H-pyridin-6-yl]propanoate
SMILESCOC(=O)C(C)C1=CCCCN1[C@@H](C)c1ccccc1
InChIInChI=1S/C17H23NO2/c1-13(17(19)20-3)16-11-7-8-12-18(16)14(2)15-9-5-4-6-10-15/h4-6,9-11,13-14H,7-8,12H2,1-3H3/t13?,14-/m0/s1
InChIKeyKYQVENNMAGZFIL-KZUDCZAMSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[1-(1-phenylethyl)-3,4-dihydro-2H-pyridin-6-yl]benzenesulfonamide
CID 57051799
methyl (2S)-2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]propanoate
CID 50901624
methyl 2-phenylpropanoate;sulfuryl dichloride
CID 174591515
methyl 2-phenyl-2-piperidin-1-ylacetate
CID 12957460
methyl 2-phenyl-2-(pyrrolidine-1-carbonylamino)acetate
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dimethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]pentanedioate
CID 10568492
methyl (2Z)-3-phenyl-2-[1-[(1S)-1-phenylethyl]piperidin-2-ylidene]propanoate
CID 11624457
(1E)-1-[1-(1-phenylethyl)pyrrolidin-2-ylidene]propan-2-one
CID 11817063
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
methyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate
CID 138966686
methyl (2S)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 11234448
(3R)-3-methyl-1-[(1R)-1-phenylethyl]azepan-2-one
CID 14813890

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(1S)-1-phenylethyl]-3,4-dihydro-2H-pyridin-6-yl]propanoate?
The IUPAC name of methyl 2-[1-[(1S)-1-phenylethyl]-3,4-dihydro-2H-pyridin-6-yl]propanoate (CID 11659106) is methyl 2-[1-[(1S)-1-phenylethyl]-3,4-dihydro-2H-pyridin-6-yl]propanoate.
What is the SMILES notation for methyl 2-[1-[(1S)-1-phenylethyl]-3,4-dihydro-2H-pyridin-6-yl]propanoate?
The canonical SMILES for methyl 2-[1-[(1S)-1-phenylethyl]-3,4-dihydro-2H-pyridin-6-yl]propanoate is COC(=O)C(C)C1=CCCCN1[C@@H](C)c1ccccc1.
What is the InChIKey of methyl 2-[1-[(1S)-1-phenylethyl]-3,4-dihydro-2H-pyridin-6-yl]propanoate?
The InChIKey is KYQVENNMAGZFIL-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13(17(19)20-3)16-11-7-8-12-18(16)14(2)15-9-5-4-6-10-15/h4-6,9-11,13-14H,7-8,12H2,1-3H3/t13?,14-/m0/s1.
What are the key properties of methyl 2-[1-[(1S)-1-phenylethyl]-3,4-dihydro-2H-pyridin-6-yl]propanoate?
methyl 2-[1-[(1S)-1-phenylethyl]-3,4-dihydro-2H-pyridin-6-yl]propanoate has a molecular weight of 273.38 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(1S)-1-phenylethyl]-3,4-dihydro-2H-pyridin-6-yl]propanoate is sourced from PubChem (CID 11659106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).