(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate

C12H22N4O5 — CID 129124753

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate
SMILESCc1oc(=O)oc1COC(=O)NCCNCCNCCN
InChIInChI=1S/C12H22N4O5/c1-9-10(21-12(18)20-9)8-19-11(17)16-7-6-15-5-4-14-3-2-13/h14-15H,2-8,13H2,1H3,(H,16,17)
InChIKeyFPHYLSLCRCTASA-UHFFFAOYSA-N
MW302.33 g/mol
LogP-1.09
Rot. Bonds10

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate (PubChem CID 129124753) has the molecular formula C12H22N4O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate
PubChem CID129124753
Molecular FormulaC12H22N4O5
Molecular Weight302.33 g/mol
Exact Mass302.16
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate
SMILESCc1oc(=O)oc1COC(=O)NCCNCCNCCN
InChIInChI=1S/C12H22N4O5/c1-9-10(21-12(18)20-9)8-19-11(17)16-7-6-15-5-4-14-3-2-13/h14-15H,2-8,13H2,1H3,(H,16,17)
InChIKeyFPHYLSLCRCTASA-UHFFFAOYSA-N
XLogP-1.09
TPSA131.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate (CID 129124753) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate is Cc1oc(=O)oc1COC(=O)NCCNCCNCCN.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate?
The InChIKey is FPHYLSLCRCTASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O5/c1-9-10(21-12(18)20-9)8-19-11(17)16-7-6-15-5-4-14-3-2-13/h14-15H,2-8,13H2,1H3,(H,16,17).
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate has a molecular weight of 302.33 g/mol, XLogP of -1.09, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate is sourced from PubChem (CID 129124753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).