1,3-dioxan-2-yl carbamate

C5H9NO4 — CID 21452255

IUPAC1,3-dioxan-2-yl carbamate
SMILESNC(=O)OC1OCCCO1
InChIInChI=1S/C5H9NO4/c6-4(7)10-5-8-2-1-3-9-5/h5H,1-3H2,(H2,6,7)
InChIKeyGQJNEBIZBDMWQC-UHFFFAOYSA-N
MW147.13 g/mol
LogP-0.20
Rot. Bonds1

About 1,3-dioxan-2-yl carbamate

1,3-dioxan-2-yl carbamate (PubChem CID 21452255) has the molecular formula C5H9NO4 and a molecular weight of 147.13 g/mol. Its IUPAC name is 1,3-dioxan-2-yl carbamate.

Molecular Properties

Compound Name1,3-dioxan-2-yl carbamate
PubChem CID21452255
Molecular FormulaC5H9NO4
Molecular Weight147.13 g/mol
Exact Mass147.05
IUPAC Name1,3-dioxan-2-yl carbamate
SMILESNC(=O)OC1OCCCO1
InChIInChI=1S/C5H9NO4/c6-4(7)10-5-8-2-1-3-9-5/h5H,1-3H2,(H2,6,7)
InChIKeyGQJNEBIZBDMWQC-UHFFFAOYSA-N
XLogP-0.20
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxan-2-yl carbamate?
The IUPAC name of 1,3-dioxan-2-yl carbamate (CID 21452255) is 1,3-dioxan-2-yl carbamate.
What is the SMILES notation for 1,3-dioxan-2-yl carbamate?
The canonical SMILES for 1,3-dioxan-2-yl carbamate is NC(=O)OC1OCCCO1.
What is the InChIKey of 1,3-dioxan-2-yl carbamate?
The InChIKey is GQJNEBIZBDMWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4/c6-4(7)10-5-8-2-1-3-9-5/h5H,1-3H2,(H2,6,7).
What are the key properties of 1,3-dioxan-2-yl carbamate?
1,3-dioxan-2-yl carbamate has a molecular weight of 147.13 g/mol, XLogP of -0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxan-2-yl carbamate is sourced from PubChem (CID 21452255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).