tert-butyl N-[1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl]-N-prop-2-enylcarbamate

C20H33NO4 — CID 134842785

IUPACtert-butyl N-[1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl]-N-prop-2-enylcarbamate
SMILESC=CCC([C@H]1COC2(CCCCC2)O1)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO4/c1-6-11-16(21(14-7-2)18(22)25-19(3,4)5)17-15-23-20(24-17)12-9-8-10-13-20/h6-7,16-17H,1-2,8-15H2,3-5H3/t16?,17-/m1/s1
InChIKeyPHXWETDRTHTNFS-ZYMOGRSISA-N
MW351.49 g/mol
LogP4.43
Rot. Bonds6

About tert-butyl N-[1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl]-N-prop-2-enylcarbamate

tert-butyl N-[1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl]-N-prop-2-enylcarbamate (PubChem CID 134842785) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl N-[1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl]-N-prop-2-enylcarbamate
PubChem CID134842785
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Nametert-butyl N-[1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl]-N-prop-2-enylcarbamate
SMILESC=CCC([C@H]1COC2(CCCCC2)O1)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO4/c1-6-11-16(21(14-7-2)18(22)25-19(3,4)5)17-15-23-20(24-17)12-9-8-10-13-20/h6-7,16-17H,1-2,8-15H2,3-5H3/t16?,17-/m1/s1
InChIKeyPHXWETDRTHTNFS-ZYMOGRSISA-N
XLogP4.43
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate
CID 45101551
tert-butyl 2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 101898069
tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-N-prop-2-enylcarbamate
CID 11208719
tert-butyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 52916323
tert-butyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enyl]-N-prop-2-enylcarbamate
CID 72751537
tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate
CID 101453461
ethyl N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-ethoxymethyl]-N-prop-2-enylcarbamate
CID 102299809
tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-N-prop-2-enylcarbamate
CID 122401672

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl]-N-prop-2-enylcarbamate (CID 134842785) is tert-butyl N-[1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl]-N-prop-2-enylcarbamate is C=CCC([C@H]1COC2(CCCCC2)O1)N(CC=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl]-N-prop-2-enylcarbamate?
The InChIKey is PHXWETDRTHTNFS-ZYMOGRSISA-N. The full InChI is InChI=1S/C20H33NO4/c1-6-11-16(21(14-7-2)18(22)25-19(3,4)5)17-15-23-20(24-17)12-9-8-10-13-20/h6-7,16-17H,1-2,8-15H2,3-5H3/t16?,17-/m1/s1.
What are the key properties of tert-butyl N-[1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl]-N-prop-2-enylcarbamate?
tert-butyl N-[1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl]-N-prop-2-enylcarbamate has a molecular weight of 351.49 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 134842785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).