ethyl 2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate

C18H25NO2 — CID 11818537

IUPACethyl 2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1CCCCN1[C@H](C)c1ccccc1
InChIInChI=1S/C18H25NO2/c1-4-21-18(20)14(2)17-12-8-9-13-19(17)15(3)16-10-6-5-7-11-16/h5-7,10-11,15,17H,2,4,8-9,12-13H2,1,3H3/t15-,17+/m1/s1
InChIKeySZDXPFZYEJNSHW-WBVHZDCISA-N
MW287.40 g/mol
LogP3.72
Rot. Bonds5

About ethyl 2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate

ethyl 2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate (PubChem CID 11818537) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate
PubChem CID11818537
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Nameethyl 2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1CCCCN1[C@H](C)c1ccccc1
InChIInChI=1S/C18H25NO2/c1-4-21-18(20)14(2)17-12-8-9-13-19(17)15(3)16-10-6-5-7-11-16/h5-7,10-11,15,17H,2,4,8-9,12-13H2,1,3H3/t15-,17+/m1/s1
InChIKeySZDXPFZYEJNSHW-WBVHZDCISA-N
XLogP3.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate (CID 11818537) is ethyl 2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate is C=C(C(=O)OCC)[C@@H]1CCCCN1[C@H](C)c1ccccc1.
What is the InChIKey of ethyl 2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate?
The InChIKey is SZDXPFZYEJNSHW-WBVHZDCISA-N. The full InChI is InChI=1S/C18H25NO2/c1-4-21-18(20)14(2)17-12-8-9-13-19(17)15(3)16-10-6-5-7-11-16/h5-7,10-11,15,17H,2,4,8-9,12-13H2,1,3H3/t15-,17+/m1/s1.
What are the key properties of ethyl 2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate?
ethyl 2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate has a molecular weight of 287.40 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate is sourced from PubChem (CID 11818537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).