2,3-dimethyl-4-(1,4-oxazepan-4-yl)-4-oxobut-2-enoic acid

C11H17NO4 — CID 76992411

IUPAC2,3-dimethyl-4-(1,4-oxazepan-4-yl)-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCCOCC1
InChIInChI=1S/C11H17NO4/c1-8(9(2)11(14)15)10(13)12-4-3-6-16-7-5-12/h3-7H2,1-2H3,(H,14,15)
InChIKeyFYTWCYHKCVYVGV-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.66
Rot. Bonds2

About 2,3-dimethyl-4-(1,4-oxazepan-4-yl)-4-oxobut-2-enoic acid

2,3-dimethyl-4-(1,4-oxazepan-4-yl)-4-oxobut-2-enoic acid (PubChem CID 76992411) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2,3-dimethyl-4-(1,4-oxazepan-4-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-(1,4-oxazepan-4-yl)-4-oxobut-2-enoic acid
PubChem CID76992411
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2,3-dimethyl-4-(1,4-oxazepan-4-yl)-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCCOCC1
InChIInChI=1S/C11H17NO4/c1-8(9(2)11(14)15)10(13)12-4-3-6-16-7-5-12/h3-7H2,1-2H3,(H,14,15)
InChIKeyFYTWCYHKCVYVGV-UHFFFAOYSA-N
XLogP0.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55168115
(E)-2-methyl-3-morpholin-4-ylbut-2-enoic acid
CID 66776820
1-[4-(1,4-oxazepane-4-carbonyl)piperazin-1-yl]ethanone
CID 154703363
1-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)ethanone
CID 20707611
2,3-dimethyl-4-oxo-4-(4-propylazepan-1-yl)but-2-enoic acid
CID 77024575
1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethanone
CID 10335257
1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
CID 949153
(Z)-2,3-dichloro-4-morpholin-4-yl-4-oxobut-2-enoic acid
CID 14143339
2-chloro-1-(1,4-oxazepan-4-yl)propan-1-one
CID 62986954
ethyl 1,4-oxazepane-4-carboxylate
CID 62066456
1-(1,4-oxazepan-4-yl)but-2-yn-1-one
CID 126990282
2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid
CID 64834867

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(1,4-oxazepan-4-yl)-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-(1,4-oxazepan-4-yl)-4-oxobut-2-enoic acid (CID 76992411) is 2,3-dimethyl-4-(1,4-oxazepan-4-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-(1,4-oxazepan-4-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-(1,4-oxazepan-4-yl)-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N1CCCOCC1.
What is the InChIKey of 2,3-dimethyl-4-(1,4-oxazepan-4-yl)-4-oxobut-2-enoic acid?
The InChIKey is FYTWCYHKCVYVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-8(9(2)11(14)15)10(13)12-4-3-6-16-7-5-12/h3-7H2,1-2H3,(H,14,15).
What are the key properties of 2,3-dimethyl-4-(1,4-oxazepan-4-yl)-4-oxobut-2-enoic acid?
2,3-dimethyl-4-(1,4-oxazepan-4-yl)-4-oxobut-2-enoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(1,4-oxazepan-4-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).