ethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate

C15H27NO2 — CID 80548987

IUPACethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCCC(C(C)C)CC1
InChIInChI=1S/C15H27NO2/c1-4-18-15(17)8-6-11-16-10-5-7-14(9-12-16)13(2)3/h6,8,13-14H,4-5,7,9-12H2,1-3H3/b8-6+
InChIKeyIVYRIHAKKRPYSZ-SOFGYWHQSA-N
MW253.39 g/mol
LogP2.86
Rot. Bonds5

About ethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate

ethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate (PubChem CID 80548987) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is ethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate
PubChem CID80548987
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Nameethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCCC(C(C)C)CC1
InChIInChI=1S/C15H27NO2/c1-4-18-15(17)8-6-11-16-10-5-7-14(9-12-16)13(2)3/h6,8,13-14H,4-5,7,9-12H2,1-3H3/b8-6+
InChIKeyIVYRIHAKKRPYSZ-SOFGYWHQSA-N
XLogP2.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.86
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-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate
CID 80549499
ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate
CID 80549639
ethyl (E)-4-(8-azaspiro[4.5]decan-8-yl)but-2-enoate
CID 80549264
ethyl (E)-4-(4-amino-3-ethylpiperidin-1-yl)but-2-enoate
CID 81459281
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
ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate
CID 80549043
ethyl (E)-4-(4,4-diethylpiperidin-1-yl)but-2-enoate
CID 80549192
ethyl (E)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]but-2-enoate
CID 80549696
ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate
CID 80549116
ethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate
CID 80549488
(E)-5-methyl-1-pyrrolidin-1-ylhept-2-en-4-one
CID 146188205

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate (CID 80548987) is ethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate is CCOC(=O)/C=C/CN1CCCC(C(C)C)CC1.
What is the InChIKey of ethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate?
The InChIKey is IVYRIHAKKRPYSZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H27NO2/c1-4-18-15(17)8-6-11-16-10-5-7-14(9-12-16)13(2)3/h6,8,13-14H,4-5,7,9-12H2,1-3H3/b8-6+.
What are the key properties of ethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate?
ethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate has a molecular weight of 253.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate is sourced from PubChem (CID 80548987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).