ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate

C11H19NO3 — CID 80549639

IUPACethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCCOCC1
InChIInChI=1S/C11H19NO3/c1-2-15-11(13)5-3-6-12-7-4-9-14-10-8-12/h3,5H,2,4,6-10H2,1H3/b5-3+
InChIKeyVPMUUJBOWKSHMQ-HWKANZROSA-N
MW213.28 g/mol
LogP0.83
Rot. Bonds4

About ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate

ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate (PubChem CID 80549639) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate
PubChem CID80549639
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCCOCC1
InChIInChI=1S/C11H19NO3/c1-2-15-11(13)5-3-6-12-7-4-9-14-10-8-12/h3,5H,2,4,6-10H2,1H3/b5-3+
InChIKeyVPMUUJBOWKSHMQ-HWKANZROSA-N
XLogP0.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate
CID 80549488
ethyl (E)-4-(8-azaspiro[4.5]decan-8-yl)but-2-enoate
CID 80549264
ethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate
CID 80548987
ethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate
CID 80548894
ethyl (E)-4-(3-azaspiro[5.5]undecan-3-yl)but-2-enoate
CID 80549568
CID 161343894
CID 161343894
1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate
CID 78155177
ethyl (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoate
CID 80548151
(E)-4-morpholin-4-ylbut-2-enoic acid
CID 22466617
ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate
CID 80549043
ethyl (E)-4-(3-carbamoylmorpholin-4-yl)but-2-enoate
CID 83095427
ethyl 2-amino-4-(1,4-oxazepan-4-yl)butanoate
CID 63054023

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate (CID 80549639) is ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate is CCOC(=O)/C=C/CN1CCCOCC1.
What is the InChIKey of ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate?
The InChIKey is VPMUUJBOWKSHMQ-HWKANZROSA-N. The full InChI is InChI=1S/C11H19NO3/c1-2-15-11(13)5-3-6-12-7-4-9-14-10-8-12/h3,5H,2,4,6-10H2,1H3/b5-3+.
What are the key properties of ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate?
ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate has a molecular weight of 213.28 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate is sourced from PubChem (CID 80549639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).