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

C9H13N3O6 — CID 155596917

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(carbamoylamino)ethyl]carbamate
SMILESCc1oc(=O)oc1COC(=O)NCCNC(N)=O
InChIInChI=1S/C9H13N3O6/c1-5-6(18-9(15)17-5)4-16-8(14)12-3-2-11-7(10)13/h2-4H2,1H3,(H,12,14)(H3,10,11,13)
InChIKeyURTGVLAHZUBLRX-UHFFFAOYSA-N
MW259.22 g/mol
LogP-0.56
Rot. Bonds5

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

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(carbamoylamino)ethyl]carbamate (PubChem CID 155596917) has the molecular formula C9H13N3O6 and a molecular weight of 259.22 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(carbamoylamino)ethyl]carbamate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(carbamoylamino)ethyl]carbamate
PubChem CID155596917
Molecular FormulaC9H13N3O6
Molecular Weight259.22 g/mol
Exact Mass259.08
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(carbamoylamino)ethyl]carbamate
SMILESCc1oc(=O)oc1COC(=O)NCCNC(N)=O
InChIInChI=1S/C9H13N3O6/c1-5-6(18-9(15)17-5)4-16-8(14)12-3-2-11-7(10)13/h2-4H2,1H3,(H,12,14)(H3,10,11,13)
InChIKeyURTGVLAHZUBLRX-UHFFFAOYSA-N
XLogP-0.56
TPSA136.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(carbamoylamino)ethyl]carbamate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(carbamoylamino)ethyl]carbamate (CID 155596917) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(carbamoylamino)ethyl]carbamate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(carbamoylamino)ethyl]carbamate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(carbamoylamino)ethyl]carbamate is Cc1oc(=O)oc1COC(=O)NCCNC(N)=O.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(carbamoylamino)ethyl]carbamate?
The InChIKey is URTGVLAHZUBLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O6/c1-5-6(18-9(15)17-5)4-16-8(14)12-3-2-11-7(10)13/h2-4H2,1H3,(H,12,14)(H3,10,11,13).
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(carbamoylamino)ethyl]carbamate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(carbamoylamino)ethyl]carbamate has a molecular weight of 259.22 g/mol, XLogP of -0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(carbamoylamino)ethyl]carbamate is sourced from PubChem (CID 155596917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).