ethyl 2-(ethylamino)-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate

C16H31N3O2 — CID 79163894

IUPACethyl 2-(ethylamino)-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate
SMILESCCNC(CCN1CCC2CCC(C1)N2C)C(=O)OCC
InChIInChI=1S/C16H31N3O2/c1-4-17-15(16(20)21-5-2)9-11-19-10-8-13-6-7-14(12-19)18(13)3/h13-15,17H,4-12H2,1-3H3
InChIKeyTUJMEKKJZFTCTB-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.09
Rot. Bonds7

About ethyl 2-(ethylamino)-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate

ethyl 2-(ethylamino)-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate (PubChem CID 79163894) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is ethyl 2-(ethylamino)-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(ethylamino)-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate
PubChem CID79163894
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Nameethyl 2-(ethylamino)-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate
SMILESCCNC(CCN1CCC2CCC(C1)N2C)C(=O)OCC
InChIInChI=1S/C16H31N3O2/c1-4-17-15(16(20)21-5-2)9-11-19-10-8-13-6-7-14(12-19)18(13)3/h13-15,17H,4-12H2,1-3H3
InChIKeyTUJMEKKJZFTCTB-UHFFFAOYSA-N
XLogP1.09
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(ethylamino)-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate with MolForge

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Related Compounds

2-(ethylamino)-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanamide
CID 79175374
ethyl 2-(ethylamino)-4-pyrrolidin-1-ylbutanoate
CID 63029527
ethyl 2-(ethylamino)-4-[4-(methoxymethyl)piperidin-1-yl]butanoate
CID 63972958
ethyl 2-(ethylamino)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propanoate
CID 63165522
ethyl 2-(methylamino)-4-(3-morpholin-4-ylpyrrolidin-1-yl)butanoate
CID 63171014
ethyl 2-amino-2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate
CID 79175280
methyl 4-[4-(dimethylamino)piperidin-1-yl]-2-(ethylamino)butanoate
CID 63028267
methyl 2-(ethylamino)-4-(3-methoxy-4-methylpiperidin-1-yl)butanoate
CID 102966363
ethyl 2-amino-2-methyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoate
CID 79163910
N-ethyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanamine
CID 79174779
ethyl 4-(3-tert-butylpyrrolidin-1-yl)-2-(methylamino)butanoate
CID 113418606
methyl 2-(ethylamino)-4-(3-ethylpiperidin-1-yl)butanoate
CID 63054032

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethylamino)-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate?
The IUPAC name of ethyl 2-(ethylamino)-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate (CID 79163894) is ethyl 2-(ethylamino)-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate.
What is the SMILES notation for ethyl 2-(ethylamino)-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate?
The canonical SMILES for ethyl 2-(ethylamino)-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate is CCNC(CCN1CCC2CCC(C1)N2C)C(=O)OCC.
What is the InChIKey of ethyl 2-(ethylamino)-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate?
The InChIKey is TUJMEKKJZFTCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-4-17-15(16(20)21-5-2)9-11-19-10-8-13-6-7-14(12-19)18(13)3/h13-15,17H,4-12H2,1-3H3.
What are the key properties of ethyl 2-(ethylamino)-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate?
ethyl 2-(ethylamino)-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate has a molecular weight of 297.44 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethylamino)-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate is sourced from PubChem (CID 79163894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).