1-O-methyl 4-O-[4-(prop-2-enoylamino)butyl] butanedioate

C12H19NO5 — CID 88563664

IUPAC1-O-methyl 4-O-[4-(prop-2-enoylamino)butyl] butanedioate
SMILESC=CC(=O)NCCCCOC(=O)CCC(=O)OC
InChIInChI=1S/C12H19NO5/c1-3-10(14)13-8-4-5-9-18-12(16)7-6-11(15)17-2/h3H,1,4-9H2,2H3,(H,13,14)
InChIKeyNBTSICIMUJIGJN-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.57
Rot. Bonds9

About 1-O-methyl 4-O-[4-(prop-2-enoylamino)butyl] butanedioate

1-O-methyl 4-O-[4-(prop-2-enoylamino)butyl] butanedioate (PubChem CID 88563664) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-O-methyl 4-O-[4-(prop-2-enoylamino)butyl] butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[4-(prop-2-enoylamino)butyl] butanedioate
PubChem CID88563664
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name1-O-methyl 4-O-[4-(prop-2-enoylamino)butyl] butanedioate
SMILESC=CC(=O)NCCCCOC(=O)CCC(=O)OC
InChIInChI=1S/C12H19NO5/c1-3-10(14)13-8-4-5-9-18-12(16)7-6-11(15)17-2/h3H,1,4-9H2,2H3,(H,13,14)
InChIKeyNBTSICIMUJIGJN-UHFFFAOYSA-N
XLogP0.57
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.57
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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Related Compounds

beta-Alanine, N-acryloyl-, butyl ester
CID 91692696
methylethyl 3-(N-prop-2-enylcarbamoyl)propanoate
CID 4996805
Methyl 4-(allylamino)-4-oxobutanoate
CID 10975937
4-(Propanoylamino)butyl prop-2-enoate
CID 17789548
Ethyl 4-(prop-2-enoylamino)butanoate
CID 22081735
Methyl 4-(prop-2-enoylamino)butanoate
CID 54008551
4-(Prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate
CID 58451795
4-O-(4-acetamidobutyl) 1-O-methyl butanedioate
CID 59342787
Propan-2-yl 4-oxo-4-(4-prop-2-enoyloxybutylamino)butanoate
CID 59532817
4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] butanedioate
CID 59532849
4-(Prop-2-enoylamino)butyl 2-methylpropanoate
CID 59532850
1-O-[4-(2-methylprop-2-enoylamino)butyl] 4-O-propan-2-yl butanedioate
CID 59532886

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[4-(prop-2-enoylamino)butyl] butanedioate?
The IUPAC name of 1-O-methyl 4-O-[4-(prop-2-enoylamino)butyl] butanedioate (CID 88563664) is 1-O-methyl 4-O-[4-(prop-2-enoylamino)butyl] butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-[4-(prop-2-enoylamino)butyl] butanedioate?
The canonical SMILES for 1-O-methyl 4-O-[4-(prop-2-enoylamino)butyl] butanedioate is C=CC(=O)NCCCCOC(=O)CCC(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-[4-(prop-2-enoylamino)butyl] butanedioate?
The InChIKey is NBTSICIMUJIGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-3-10(14)13-8-4-5-9-18-12(16)7-6-11(15)17-2/h3H,1,4-9H2,2H3,(H,13,14).
What are the key properties of 1-O-methyl 4-O-[4-(prop-2-enoylamino)butyl] butanedioate?
1-O-methyl 4-O-[4-(prop-2-enoylamino)butyl] butanedioate has a molecular weight of 257.29 g/mol, XLogP of 0.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[4-(prop-2-enoylamino)butyl] butanedioate is sourced from PubChem (CID 88563664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).