ethyl 2-[1-[2-[[(2S,3S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enyl]piperidin-4-yl]acetate

C18H31NO6 — CID 89229771

IUPACethyl 2-[1-[2-[[(2S,3S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enyl]piperidin-4-yl]acetate
SMILESC=C(C[C@@H]1OCC(O)C(O)[C@@H]1O)CN1CCC(CC(=O)OCC)CC1
InChIInChI=1S/C18H31NO6/c1-3-24-16(21)9-13-4-6-19(7-5-13)10-12(2)8-15-18(23)17(22)14(20)11-25-15/h13-15,17-18,20,22-23H,2-11H2,1H3/t14?,15-,17?,18+/m0/s1
InChIKeyBZSSSRFHOUAUEE-QZOMQWOVSA-N
MW357.45 g/mol
LogP0.08
Rot. Bonds7

About ethyl 2-[1-[2-[[(2S,3S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enyl]piperidin-4-yl]acetate

ethyl 2-[1-[2-[[(2S,3S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enyl]piperidin-4-yl]acetate (PubChem CID 89229771) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is ethyl 2-[1-[2-[[(2S,3S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[2-[[(2S,3S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enyl]piperidin-4-yl]acetate
PubChem CID89229771
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Nameethyl 2-[1-[2-[[(2S,3S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enyl]piperidin-4-yl]acetate
SMILESC=C(C[C@@H]1OCC(O)C(O)[C@@H]1O)CN1CCC(CC(=O)OCC)CC1
InChIInChI=1S/C18H31NO6/c1-3-24-16(21)9-13-4-6-19(7-5-13)10-12(2)8-15-18(23)17(22)14(20)11-25-15/h13-15,17-18,20,22-23H,2-11H2,1H3/t14?,15-,17?,18+/m0/s1
InChIKeyBZSSSRFHOUAUEE-QZOMQWOVSA-N
XLogP0.08
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[1-[2-[[(2S,3S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enyl]piperidin-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-[[(2S,3S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enyl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[2-[[(2S,3S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enyl]piperidin-4-yl]acetate (CID 89229771) is ethyl 2-[1-[2-[[(2S,3S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enyl]piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[2-[[(2S,3S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enyl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[2-[[(2S,3S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enyl]piperidin-4-yl]acetate is C=C(C[C@@H]1OCC(O)C(O)[C@@H]1O)CN1CCC(CC(=O)OCC)CC1.
What is the InChIKey of ethyl 2-[1-[2-[[(2S,3S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enyl]piperidin-4-yl]acetate?
The InChIKey is BZSSSRFHOUAUEE-QZOMQWOVSA-N. The full InChI is InChI=1S/C18H31NO6/c1-3-24-16(21)9-13-4-6-19(7-5-13)10-12(2)8-15-18(23)17(22)14(20)11-25-15/h13-15,17-18,20,22-23H,2-11H2,1H3/t14?,15-,17?,18+/m0/s1.
What are the key properties of ethyl 2-[1-[2-[[(2S,3S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enyl]piperidin-4-yl]acetate?
ethyl 2-[1-[2-[[(2S,3S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enyl]piperidin-4-yl]acetate has a molecular weight of 357.45 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-[[(2S,3S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enyl]piperidin-4-yl]acetate is sourced from PubChem (CID 89229771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).