[5-(3,6-dihydro-2H-pyran-4-yl)-1-(methylamino)-1-oxopent-4-en-2-yl] carbamate

C12H18N2O4 — CID 175536679

IUPAC[5-(3,6-dihydro-2H-pyran-4-yl)-1-(methylamino)-1-oxopent-4-en-2-yl] carbamate
SMILESCNC(=O)C(CC=CC1=CCOCC1)OC(N)=O
InChIInChI=1S/C12H18N2O4/c1-14-11(15)10(18-12(13)16)4-2-3-9-5-7-17-8-6-9/h2-3,5,10H,4,6-8H2,1H3,(H2,13,16)(H,14,15)
InChIKeyRLIIGPXIIVNWNN-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.49
Rot. Bonds5

About [5-(3,6-dihydro-2H-pyran-4-yl)-1-(methylamino)-1-oxopent-4-en-2-yl] carbamate

[5-(3,6-dihydro-2H-pyran-4-yl)-1-(methylamino)-1-oxopent-4-en-2-yl] carbamate (PubChem CID 175536679) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is [5-(3,6-dihydro-2H-pyran-4-yl)-1-(methylamino)-1-oxopent-4-en-2-yl] carbamate.

Molecular Properties

Compound Name[5-(3,6-dihydro-2H-pyran-4-yl)-1-(methylamino)-1-oxopent-4-en-2-yl] carbamate
PubChem CID175536679
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name[5-(3,6-dihydro-2H-pyran-4-yl)-1-(methylamino)-1-oxopent-4-en-2-yl] carbamate
SMILESCNC(=O)C(CC=CC1=CCOCC1)OC(N)=O
InChIInChI=1S/C12H18N2O4/c1-14-11(15)10(18-12(13)16)4-2-3-9-5-7-17-8-6-9/h2-3,5,10H,4,6-8H2,1H3,(H2,13,16)(H,14,15)
InChIKeyRLIIGPXIIVNWNN-UHFFFAOYSA-N
XLogP0.49
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(3,6-dihydro-2H-pyran-4-yl)-1-(methylamino)-1-oxopent-4-en-2-yl] carbamate?
The IUPAC name of [5-(3,6-dihydro-2H-pyran-4-yl)-1-(methylamino)-1-oxopent-4-en-2-yl] carbamate (CID 175536679) is [5-(3,6-dihydro-2H-pyran-4-yl)-1-(methylamino)-1-oxopent-4-en-2-yl] carbamate.
What is the SMILES notation for [5-(3,6-dihydro-2H-pyran-4-yl)-1-(methylamino)-1-oxopent-4-en-2-yl] carbamate?
The canonical SMILES for [5-(3,6-dihydro-2H-pyran-4-yl)-1-(methylamino)-1-oxopent-4-en-2-yl] carbamate is CNC(=O)C(CC=CC1=CCOCC1)OC(N)=O.
What is the InChIKey of [5-(3,6-dihydro-2H-pyran-4-yl)-1-(methylamino)-1-oxopent-4-en-2-yl] carbamate?
The InChIKey is RLIIGPXIIVNWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-14-11(15)10(18-12(13)16)4-2-3-9-5-7-17-8-6-9/h2-3,5,10H,4,6-8H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of [5-(3,6-dihydro-2H-pyran-4-yl)-1-(methylamino)-1-oxopent-4-en-2-yl] carbamate?
[5-(3,6-dihydro-2H-pyran-4-yl)-1-(methylamino)-1-oxopent-4-en-2-yl] carbamate has a molecular weight of 254.29 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,6-dihydro-2H-pyran-4-yl)-1-(methylamino)-1-oxopent-4-en-2-yl] carbamate is sourced from PubChem (CID 175536679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).