ethyl 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropylpropanoate

C17H30N2O2 — CID 102728050

IUPACethyl 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropylpropanoate
SMILESCCOC(=O)C(N)(CN1CCC[C@H]2CCCC[C@H]21)C1CC1
InChIInChI=1S/C17H30N2O2/c1-2-21-16(20)17(18,14-9-10-14)12-19-11-5-7-13-6-3-4-8-15(13)19/h13-15H,2-12,18H2,1H3/t13-,15-,17?/m1/s1
InChIKeyBYDCGFNLUYJECO-KQSHLBLPSA-N
MW294.44 g/mol
LogP2.31
Rot. Bonds5

About ethyl 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropylpropanoate

ethyl 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropylpropanoate (PubChem CID 102728050) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is ethyl 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropylpropanoate
PubChem CID102728050
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Nameethyl 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropylpropanoate
SMILESCCOC(=O)C(N)(CN1CCC[C@H]2CCCC[C@H]21)C1CC1
InChIInChI=1S/C17H30N2O2/c1-2-21-16(20)17(18,14-9-10-14)12-19-11-5-7-13-6-3-4-8-15(13)19/h13-15H,2-12,18H2,1H3/t13-,15-,17?/m1/s1
InChIKeyBYDCGFNLUYJECO-KQSHLBLPSA-N
XLogP2.31
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropylpropanoate with MolForge

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Related Compounds

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-amino-2-cyclopropylpropanoic acid
CID 82751459
ethyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate
CID 63907466
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)pentan-3-amine
CID 79812295
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylbutan-2-amine
CID 79811502
2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-ethylbutanoic acid
CID 62270681
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylpropanoic acid
CID 65324915
ethyl 2-amino-2-cyclopropyl-3-(3-methylpyrrolidin-1-yl)propanoate
CID 63910147
ethyl 2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanoate
CID 63927435
ethyl 2-amino-2-cyclopropyl-3-(2,3,5-trimethylpiperidin-1-yl)propanoate
CID 114596411
methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethylpropanoate
CID 79620591
ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate
CID 80549116
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,3,3-trimethylbutan-2-amine
CID 102726837

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropylpropanoate?
The IUPAC name of ethyl 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropylpropanoate (CID 102728050) is ethyl 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropylpropanoate.
What is the SMILES notation for ethyl 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropylpropanoate?
The canonical SMILES for ethyl 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropylpropanoate is CCOC(=O)C(N)(CN1CCC[C@H]2CCCC[C@H]21)C1CC1.
What is the InChIKey of ethyl 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropylpropanoate?
The InChIKey is BYDCGFNLUYJECO-KQSHLBLPSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-2-21-16(20)17(18,14-9-10-14)12-19-11-5-7-13-6-3-4-8-15(13)19/h13-15H,2-12,18H2,1H3/t13-,15-,17?/m1/s1.
What are the key properties of ethyl 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropylpropanoate?
ethyl 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropylpropanoate has a molecular weight of 294.44 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropylpropanoate is sourced from PubChem (CID 102728050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).