ethyl N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-ethoxymethyl]-N-prop-2-enylcarbamate

C17H29NO5 — CID 102299809

IUPACethyl N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-ethoxymethyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCC)C(OCC)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C17H29NO5/c1-4-12-18(16(19)21-6-3)15(20-5-2)14-13-22-17(23-14)10-8-7-9-11-17/h4,14-15H,1,5-13H2,2-3H3/t14-,15?/m1/s1
InChIKeyHDOPCNGTAGBXLZ-GICMACPYSA-N
MW327.42 g/mol
LogP3.07
Rot. Bonds7

About ethyl N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-ethoxymethyl]-N-prop-2-enylcarbamate

ethyl N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-ethoxymethyl]-N-prop-2-enylcarbamate (PubChem CID 102299809) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is ethyl N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-ethoxymethyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nameethyl N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-ethoxymethyl]-N-prop-2-enylcarbamate
PubChem CID102299809
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Nameethyl N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-ethoxymethyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCC)C(OCC)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C17H29NO5/c1-4-12-18(16(19)21-6-3)15(20-5-2)14-13-22-17(23-14)10-8-7-9-11-17/h4,14-15H,1,5-13H2,2-3H3/t14-,15?/m1/s1
InChIKeyHDOPCNGTAGBXLZ-GICMACPYSA-N
XLogP3.07
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-ethoxymethyl]-N-prop-2-enylcarbamate with MolForge

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Related Compounds

tert-butyl N-[1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl]-N-prop-2-enylcarbamate
CID 134842785
ethyl N-[[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-ethoxymethyl]-N-prop-2-enylcarbamate
CID 102299806

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-ethoxymethyl]-N-prop-2-enylcarbamate?
The IUPAC name of ethyl N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-ethoxymethyl]-N-prop-2-enylcarbamate (CID 102299809) is ethyl N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-ethoxymethyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for ethyl N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-ethoxymethyl]-N-prop-2-enylcarbamate?
The canonical SMILES for ethyl N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-ethoxymethyl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCC)C(OCC)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of ethyl N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-ethoxymethyl]-N-prop-2-enylcarbamate?
The InChIKey is HDOPCNGTAGBXLZ-GICMACPYSA-N. The full InChI is InChI=1S/C17H29NO5/c1-4-12-18(16(19)21-6-3)15(20-5-2)14-13-22-17(23-14)10-8-7-9-11-17/h4,14-15H,1,5-13H2,2-3H3/t14-,15?/m1/s1.
What are the key properties of ethyl N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-ethoxymethyl]-N-prop-2-enylcarbamate?
ethyl N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-ethoxymethyl]-N-prop-2-enylcarbamate has a molecular weight of 327.42 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-ethoxymethyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 102299809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).