1-propoxyethyl 4-carbamoyloxybut-2-ynoate

C10H15NO5 — CID 88671232

IUPAC1-propoxyethyl 4-carbamoyloxybut-2-ynoate
SMILESCCCOC(C)OC(=O)C#CCOC(N)=O
InChIInChI=1S/C10H15NO5/c1-3-6-14-8(2)16-9(12)5-4-7-15-10(11)13/h8H,3,6-7H2,1-2H3,(H2,11,13)
InChIKeyLMLPVSZRYWEWSO-UHFFFAOYSA-N
MW229.23 g/mol
LogP0.40
Rot. Bonds5

About 1-propoxyethyl 4-carbamoyloxybut-2-ynoate

1-propoxyethyl 4-carbamoyloxybut-2-ynoate (PubChem CID 88671232) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is 1-propoxyethyl 4-carbamoyloxybut-2-ynoate.

Molecular Properties

Compound Name1-propoxyethyl 4-carbamoyloxybut-2-ynoate
PubChem CID88671232
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name1-propoxyethyl 4-carbamoyloxybut-2-ynoate
SMILESCCCOC(C)OC(=O)C#CCOC(N)=O
InChIInChI=1S/C10H15NO5/c1-3-6-14-8(2)16-9(12)5-4-7-15-10(11)13/h8H,3,6-7H2,1-2H3,(H2,11,13)
InChIKeyLMLPVSZRYWEWSO-UHFFFAOYSA-N
XLogP0.40
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propoxyethyl 4-carbamoyloxybut-2-ynoate?
The IUPAC name of 1-propoxyethyl 4-carbamoyloxybut-2-ynoate (CID 88671232) is 1-propoxyethyl 4-carbamoyloxybut-2-ynoate.
What is the SMILES notation for 1-propoxyethyl 4-carbamoyloxybut-2-ynoate?
The canonical SMILES for 1-propoxyethyl 4-carbamoyloxybut-2-ynoate is CCCOC(C)OC(=O)C#CCOC(N)=O.
What is the InChIKey of 1-propoxyethyl 4-carbamoyloxybut-2-ynoate?
The InChIKey is LMLPVSZRYWEWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5/c1-3-6-14-8(2)16-9(12)5-4-7-15-10(11)13/h8H,3,6-7H2,1-2H3,(H2,11,13).
What are the key properties of 1-propoxyethyl 4-carbamoyloxybut-2-ynoate?
1-propoxyethyl 4-carbamoyloxybut-2-ynoate has a molecular weight of 229.23 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxyethyl 4-carbamoyloxybut-2-ynoate is sourced from PubChem (CID 88671232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).