1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl butanedioate

C13H21NO5 — CID 59532977

IUPAC1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl butanedioate
SMILESC=C(C)C(=O)NCCOC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C13H21NO5/c1-9(2)13(17)14-7-8-18-11(15)5-6-12(16)19-10(3)4/h10H,1,5-8H2,2-4H3,(H,14,17)
InChIKeyRVWFSWHPBLQRRP-UHFFFAOYSA-N
MW271.31 g/mol
LogP0.95
Rot. Bonds8

About 1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl butanedioate

1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl butanedioate (PubChem CID 59532977) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl butanedioate.

Molecular Properties

Compound Name1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl butanedioate
PubChem CID59532977
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl butanedioate
SMILESC=C(C)C(=O)NCCOC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C13H21NO5/c1-9(2)13(17)14-7-8-18-11(15)5-6-12(16)19-10(3)4/h10H,1,5-8H2,2-4H3,(H,14,17)
InChIKeyRVWFSWHPBLQRRP-UHFFFAOYSA-N
XLogP0.95
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl butanedioate?
The IUPAC name of 1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl butanedioate (CID 59532977) is 1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl butanedioate.
What is the SMILES notation for 1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl butanedioate?
The canonical SMILES for 1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl butanedioate is C=C(C)C(=O)NCCOC(=O)CCC(=O)OC(C)C.
What is the InChIKey of 1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl butanedioate?
The InChIKey is RVWFSWHPBLQRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-9(2)13(17)14-7-8-18-11(15)5-6-12(16)19-10(3)4/h10H,1,5-8H2,2-4H3,(H,14,17).
What are the key properties of 1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl butanedioate?
1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl butanedioate has a molecular weight of 271.31 g/mol, XLogP of 0.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl butanedioate is sourced from PubChem (CID 59532977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).