1-propoxyethyl carbamate

C6H13NO3 — CID 21498364

IUPAC1-propoxyethyl carbamate
SMILESCCCOC(C)OC(N)=O
InChIInChI=1S/C6H13NO3/c1-3-4-9-5(2)10-6(7)8/h5H,3-4H2,1-2H3,(H2,7,8)
InChIKeyWJBPTBIBLUFTBT-UHFFFAOYSA-N
MW147.17 g/mol
LogP0.85
Rot. Bonds4

About 1-propoxyethyl carbamate

1-propoxyethyl carbamate (PubChem CID 21498364) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is 1-propoxyethyl carbamate.

Molecular Properties

Compound Name1-propoxyethyl carbamate
PubChem CID21498364
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Name1-propoxyethyl carbamate
SMILESCCCOC(C)OC(N)=O
InChIInChI=1S/C6H13NO3/c1-3-4-9-5(2)10-6(7)8/h5H,3-4H2,1-2H3,(H2,7,8)
InChIKeyWJBPTBIBLUFTBT-UHFFFAOYSA-N
XLogP0.85
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-propoxyethyl carbamate?
The IUPAC name of 1-propoxyethyl carbamate (CID 21498364) is 1-propoxyethyl carbamate.
What is the SMILES notation for 1-propoxyethyl carbamate?
The canonical SMILES for 1-propoxyethyl carbamate is CCCOC(C)OC(N)=O.
What is the InChIKey of 1-propoxyethyl carbamate?
The InChIKey is WJBPTBIBLUFTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3/c1-3-4-9-5(2)10-6(7)8/h5H,3-4H2,1-2H3,(H2,7,8).
What are the key properties of 1-propoxyethyl carbamate?
1-propoxyethyl carbamate has a molecular weight of 147.17 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxyethyl carbamate is sourced from PubChem (CID 21498364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).