methyl 2-methyl-4-(2-oxoazepan-1-yl)but-2-enoate

C12H19NO3 — CID 77074806

IUPACmethyl 2-methyl-4-(2-oxoazepan-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCN1CCCCCC1=O
InChIInChI=1S/C12H19NO3/c1-10(12(15)16-2)7-9-13-8-5-3-4-6-11(13)14/h7H,3-6,8-9H2,1-2H3
InChIKeyIOQIPBNOHGYTPG-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.51
Rot. Bonds3

About methyl 2-methyl-4-(2-oxoazepan-1-yl)but-2-enoate

methyl 2-methyl-4-(2-oxoazepan-1-yl)but-2-enoate (PubChem CID 77074806) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 2-methyl-4-(2-oxoazepan-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(2-oxoazepan-1-yl)but-2-enoate
PubChem CID77074806
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl 2-methyl-4-(2-oxoazepan-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCN1CCCCCC1=O
InChIInChI=1S/C12H19NO3/c1-10(12(15)16-2)7-9-13-8-5-3-4-6-11(13)14/h7H,3-6,8-9H2,1-2H3
InChIKeyIOQIPBNOHGYTPG-UHFFFAOYSA-N
XLogP1.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-acetyl-4-(2-oxopyrrolidin-1-yl)but-2-enoate
CID 121001319
methyl 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate
CID 77074365
methyl 2-methyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoate
CID 77074476
1,3-bis[(2-oxoazonan-1-yl)methyl]urea
CID 23348617
1-(3-methoxy-2-oxopropyl)piperidin-2-one
CID 107507681
1-[(2-oxoazepan-1-yl)methyl]azepan-2-one
CID 11746692
1-[(2-oxoazepan-1-yl)methyl]-3-[(2-oxopyrrolidin-1-yl)methyl]urea
CID 23348612
2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid
CID 64581697
2-ethyl-4-(2-oxopyrrolidin-1-yl)but-2-enoic acid
CID 77100831
1-acetylazonan-2-one
CID 19035113
1-methoxy-3-[3-(2-oxoazepan-1-yl)propyl]urea
CID 78879528
1-(3-aminoprop-2-enyl)piperidin-2-one
CID 67823451

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(2-oxoazepan-1-yl)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(2-oxoazepan-1-yl)but-2-enoate (CID 77074806) is methyl 2-methyl-4-(2-oxoazepan-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(2-oxoazepan-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(2-oxoazepan-1-yl)but-2-enoate is COC(=O)C(C)=CCN1CCCCCC1=O.
What is the InChIKey of methyl 2-methyl-4-(2-oxoazepan-1-yl)but-2-enoate?
The InChIKey is IOQIPBNOHGYTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-10(12(15)16-2)7-9-13-8-5-3-4-6-11(13)14/h7H,3-6,8-9H2,1-2H3.
What are the key properties of methyl 2-methyl-4-(2-oxoazepan-1-yl)but-2-enoate?
methyl 2-methyl-4-(2-oxoazepan-1-yl)but-2-enoate has a molecular weight of 225.29 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(2-oxoazepan-1-yl)but-2-enoate is sourced from PubChem (CID 77074806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).