ethyl (E)-4-(3-azaspiro[5.5]undecan-3-yl)but-2-enoate

C16H27NO2 — CID 80549568

IUPACethyl (E)-4-(3-azaspiro[5.5]undecan-3-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCC2(CCCCC2)CC1
InChIInChI=1S/C16H27NO2/c1-2-19-15(18)7-6-12-17-13-10-16(11-14-17)8-4-3-5-9-16/h6-7H,2-5,8-14H2,1H3/b7-6+
InChIKeyIJQWFJWFYZIMJO-VOTSOKGWSA-N
MW265.40 g/mol
LogP3.15
Rot. Bonds4

About ethyl (E)-4-(3-azaspiro[5.5]undecan-3-yl)but-2-enoate

ethyl (E)-4-(3-azaspiro[5.5]undecan-3-yl)but-2-enoate (PubChem CID 80549568) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is ethyl (E)-4-(3-azaspiro[5.5]undecan-3-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(3-azaspiro[5.5]undecan-3-yl)but-2-enoate
PubChem CID80549568
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Nameethyl (E)-4-(3-azaspiro[5.5]undecan-3-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCC2(CCCCC2)CC1
InChIInChI=1S/C16H27NO2/c1-2-19-15(18)7-6-12-17-13-10-16(11-14-17)8-4-3-5-9-16/h6-7H,2-5,8-14H2,1H3/b7-6+
InChIKeyIJQWFJWFYZIMJO-VOTSOKGWSA-N
XLogP3.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.15
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)-4-(8-azaspiro[4.5]decan-8-yl)but-2-enoate
CID 80549264
ethyl (E)-4-(4,4-diethylpiperidin-1-yl)but-2-enoate
CID 80549192
ethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate
CID 80548894
ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate
CID 80549639
ethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate
CID 80548987
ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate
CID 80549043
ethyl 2-(7-azaspiro[3.5]nonan-7-yl)acetate
CID 71244403
ethyl (E)-4-(4-methyl-3-oxopiperazin-1-yl)but-2-enoate
CID 80549204
ethyl (E)-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate
CID 80549499
ethyl (E)-4-(4-amino-3-ethylpiperidin-1-yl)but-2-enoate
CID 81459281
(E)-5-(2-azaspiro[3.6]decan-2-yl)pent-3-en-2-one
CID 155394845
ethyl (E)-4-(5,5-dimethyl-2-oxoazepan-1-yl)but-2-enoate
CID 80546657

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(3-azaspiro[5.5]undecan-3-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(3-azaspiro[5.5]undecan-3-yl)but-2-enoate (CID 80549568) is ethyl (E)-4-(3-azaspiro[5.5]undecan-3-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(3-azaspiro[5.5]undecan-3-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(3-azaspiro[5.5]undecan-3-yl)but-2-enoate is CCOC(=O)/C=C/CN1CCC2(CCCCC2)CC1.
What is the InChIKey of ethyl (E)-4-(3-azaspiro[5.5]undecan-3-yl)but-2-enoate?
The InChIKey is IJQWFJWFYZIMJO-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H27NO2/c1-2-19-15(18)7-6-12-17-13-10-16(11-14-17)8-4-3-5-9-16/h6-7H,2-5,8-14H2,1H3/b7-6+.
What are the key properties of ethyl (E)-4-(3-azaspiro[5.5]undecan-3-yl)but-2-enoate?
ethyl (E)-4-(3-azaspiro[5.5]undecan-3-yl)but-2-enoate has a molecular weight of 265.40 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(3-azaspiro[5.5]undecan-3-yl)but-2-enoate is sourced from PubChem (CID 80549568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).