ethyl 3-[[8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropanoate

C16H28N2O4 — CID 18919610

IUPACethyl 3-[[8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropanoate
SMILESCCOCCN1C2CCC1CC(NC(=O)CC(=O)OCC)C2
InChIInChI=1S/C16H28N2O4/c1-3-21-8-7-18-13-5-6-14(18)10-12(9-13)17-15(19)11-16(20)22-4-2/h12-14H,3-11H2,1-2H3,(H,17,19)
InChIKeyNFEVIWJIHMFQRX-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.09
Rot. Bonds8

About ethyl 3-[[8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropanoate

ethyl 3-[[8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropanoate (PubChem CID 18919610) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl 3-[[8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropanoate
PubChem CID18919610
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Nameethyl 3-[[8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropanoate
SMILESCCOCCN1C2CCC1CC(NC(=O)CC(=O)OCC)C2
InChIInChI=1S/C16H28N2O4/c1-3-21-8-7-18-13-5-6-14(18)10-12(9-13)17-15(19)11-16(20)22-4-2/h12-14H,3-11H2,1-2H3,(H,17,19)
InChIKeyNFEVIWJIHMFQRX-UHFFFAOYSA-N
XLogP1.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]butanoate
CID 64578760
1-O-ethyl 3-O-[8-(3-hydroxypropyl)-8-azabicyclo[3.2.1]octan-3-yl] propanedioate
CID 18919676
N-methyl-8-[2-(2-methylprop-2-enoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 114469662
2-[2-[3-(methylamino)-9-azabicyclo[3.3.1]nonan-9-yl]ethoxy]acetamide
CID 106239219
ethyl 4-[(1-cyclopropylpiperidin-4-yl)amino]-4-oxobutanoate
CID 60730732
ethyl 2-[(1R,5S)-3-[(4-acetamido-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetate
CID 10787355
ethyl N-(1-cyclopropylpiperidin-4-yl)carbamate
CID 60709264
N-[8-[3-(3-methyl-2-oxobenzimidazol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]propanamide
CID 70253147
ethyl 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]acetate
CID 104967849
8-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 104565118
ethyl N-(1-methylpiperidin-4-yl)carbamate
CID 58960911
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-sulfanylacetamide
CID 130663104

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropanoate (CID 18919610) is ethyl 3-[[8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropanoate is CCOCCN1C2CCC1CC(NC(=O)CC(=O)OCC)C2.
What is the InChIKey of ethyl 3-[[8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropanoate?
The InChIKey is NFEVIWJIHMFQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-3-21-8-7-18-13-5-6-14(18)10-12(9-13)17-15(19)11-16(20)22-4-2/h12-14H,3-11H2,1-2H3,(H,17,19).
What are the key properties of ethyl 3-[[8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropanoate?
ethyl 3-[[8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropanoate has a molecular weight of 312.41 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 18919610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).