methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate

C18H28N2O2 — CID 124625205

IUPACmethyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate
SMILESCC[C@H](NC1CCN([C@@H](C)c2ccccc2)CC1)C(=O)OC
InChIInChI=1S/C18H28N2O2/c1-4-17(18(21)22-3)19-16-10-12-20(13-11-16)14(2)15-8-6-5-7-9-15/h5-9,14,16-17,19H,4,10-13H2,1-3H3/t14-,17-/m0/s1
InChIKeyPPAQKLSEGKOUSL-YOEHRIQHSA-N
MW304.43 g/mol
LogP2.75
Rot. Bonds6

About methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate

methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate (PubChem CID 124625205) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate
PubChem CID124625205
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Namemethyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate
SMILESCC[C@H](NC1CCN([C@@H](C)c2ccccc2)CC1)C(=O)OC
InChIInChI=1S/C18H28N2O2/c1-4-17(18(21)22-3)19-16-10-12-20(13-11-16)14(2)15-8-6-5-7-9-15/h5-9,14,16-17,19H,4,10-13H2,1-3H3/t14-,17-/m0/s1
InChIKeyPPAQKLSEGKOUSL-YOEHRIQHSA-N
XLogP2.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate?
The IUPAC name of methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate (CID 124625205) is methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate.
What is the SMILES notation for methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate?
The canonical SMILES for methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate is CC[C@H](NC1CCN([C@@H](C)c2ccccc2)CC1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate?
The InChIKey is PPAQKLSEGKOUSL-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-4-17(18(21)22-3)19-16-10-12-20(13-11-16)14(2)15-8-6-5-7-9-15/h5-9,14,16-17,19H,4,10-13H2,1-3H3/t14-,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate?
methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate has a molecular weight of 304.43 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate is sourced from PubChem (CID 124625205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).