ethyl N-(1,3-dioxan-5-yl)carbamate

C7H13NO4 — CID 67075992

IUPACethyl N-(1,3-dioxan-5-yl)carbamate
SMILESCCOC(=O)NC1COCOC1
InChIInChI=1S/C7H13NO4/c1-2-12-7(9)8-6-3-10-5-11-4-6/h6H,2-5H2,1H3,(H,8,9)
InChIKeyXMKLKISMWMBNAO-UHFFFAOYSA-N
MW175.18 g/mol
LogP0.11
Rot. Bonds2

About ethyl N-(1,3-dioxan-5-yl)carbamate

ethyl N-(1,3-dioxan-5-yl)carbamate (PubChem CID 67075992) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is ethyl N-(1,3-dioxan-5-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(1,3-dioxan-5-yl)carbamate
PubChem CID67075992
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Nameethyl N-(1,3-dioxan-5-yl)carbamate
SMILESCCOC(=O)NC1COCOC1
InChIInChI=1S/C7H13NO4/c1-2-12-7(9)8-6-3-10-5-11-4-6/h6H,2-5H2,1H3,(H,8,9)
InChIKeyXMKLKISMWMBNAO-UHFFFAOYSA-N
XLogP0.11
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl N-(4-hydroxy-4-methylcyclohexyl)carbamate
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ethyl N-(4-propylcyclohexyl)carbamate
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3-O-(1,3-dioxan-5-yl) 1-O-ethyl propanedioate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-(1,3-dioxan-5-yl)carbamate?
The IUPAC name of ethyl N-(1,3-dioxan-5-yl)carbamate (CID 67075992) is ethyl N-(1,3-dioxan-5-yl)carbamate.
What is the SMILES notation for ethyl N-(1,3-dioxan-5-yl)carbamate?
The canonical SMILES for ethyl N-(1,3-dioxan-5-yl)carbamate is CCOC(=O)NC1COCOC1.
What is the InChIKey of ethyl N-(1,3-dioxan-5-yl)carbamate?
The InChIKey is XMKLKISMWMBNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-2-12-7(9)8-6-3-10-5-11-4-6/h6H,2-5H2,1H3,(H,8,9).
What are the key properties of ethyl N-(1,3-dioxan-5-yl)carbamate?
ethyl N-(1,3-dioxan-5-yl)carbamate has a molecular weight of 175.18 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1,3-dioxan-5-yl)carbamate is sourced from PubChem (CID 67075992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).