ethyl N-(2,2-diethoxyethyl)carbamate

C9H19NO4 — CID 12509705

IUPACethyl N-(2,2-diethoxyethyl)carbamate
SMILESCCOC(=O)NCC(OCC)OCC
InChIInChI=1S/C9H19NO4/c1-4-12-8(13-5-2)7-10-9(11)14-6-3/h8H,4-7H2,1-3H3,(H,10,11)
InChIKeyQCLGBTNSZDDWOH-UHFFFAOYSA-N
MW205.25 g/mol
LogP1.13
Rot. Bonds7

About ethyl N-(2,2-diethoxyethyl)carbamate

ethyl N-(2,2-diethoxyethyl)carbamate (PubChem CID 12509705) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is ethyl N-(2,2-diethoxyethyl)carbamate.

Molecular Properties

Compound Nameethyl N-(2,2-diethoxyethyl)carbamate
PubChem CID12509705
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Nameethyl N-(2,2-diethoxyethyl)carbamate
SMILESCCOC(=O)NCC(OCC)OCC
InChIInChI=1S/C9H19NO4/c1-4-12-8(13-5-2)7-10-9(11)14-6-3/h8H,4-7H2,1-3H3,(H,10,11)
InChIKeyQCLGBTNSZDDWOH-UHFFFAOYSA-N
XLogP1.13
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(2,2-diethoxyethyl)carbamate?
The IUPAC name of ethyl N-(2,2-diethoxyethyl)carbamate (CID 12509705) is ethyl N-(2,2-diethoxyethyl)carbamate.
What is the SMILES notation for ethyl N-(2,2-diethoxyethyl)carbamate?
The canonical SMILES for ethyl N-(2,2-diethoxyethyl)carbamate is CCOC(=O)NCC(OCC)OCC.
What is the InChIKey of ethyl N-(2,2-diethoxyethyl)carbamate?
The InChIKey is QCLGBTNSZDDWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4/c1-4-12-8(13-5-2)7-10-9(11)14-6-3/h8H,4-7H2,1-3H3,(H,10,11).
What are the key properties of ethyl N-(2,2-diethoxyethyl)carbamate?
ethyl N-(2,2-diethoxyethyl)carbamate has a molecular weight of 205.25 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2,2-diethoxyethyl)carbamate is sourced from PubChem (CID 12509705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).