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

C16H30N2O2 — CID 102728042

IUPACmethyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-methylpentanoate
SMILESCOC(=O)C(C)(N)CCCN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H30N2O2/c1-16(17,15(19)20-2)10-6-12-18-11-5-8-13-7-3-4-9-14(13)18/h13-14H,3-12,17H2,1-2H3/t13-,14-,16?/m1/s1
InChIKeyNHDJBRSCYTUNLP-UIDSBSESSA-N
MW282.43 g/mol
LogP2.31
Rot. Bonds5

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

methyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-methylpentanoate (PubChem CID 102728042) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is methyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-methylpentanoate
PubChem CID102728042
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Namemethyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-methylpentanoate
SMILESCOC(=O)C(C)(N)CCCN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H30N2O2/c1-16(17,15(19)20-2)10-6-12-18-11-5-8-13-7-3-4-9-14(13)18/h13-14H,3-12,17H2,1-2H3/t13-,14-,16?/m1/s1
InChIKeyNHDJBRSCYTUNLP-UIDSBSESSA-N
XLogP2.31
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylpentanamide
CID 65324919
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-amino-2-methylpentanamide
CID 82752654
methyl 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methyl-2-(methylamino)pentanoate
CID 82752209
2-amino-6-(2-cyclopentylpyrrolidin-1-yl)-2-methylhexan-1-ol
CID 64826534
6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylhexan-1-ol
CID 65322125
methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethylpropanoate
CID 79620591
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butanoate
CID 65319761
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethylhexanimidamide
CID 106712234
2-amino-5-(2,3-dimethylpiperidin-1-yl)-2-methylpentanoic acid
CID 55040235
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(methylamino)pentanoic acid
CID 106805876
methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate
CID 78967455
6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethylhexan-1-amine
CID 82750419

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-methylpentanoate?
The IUPAC name of methyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-methylpentanoate (CID 102728042) is methyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-methylpentanoate.
What is the SMILES notation for methyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-methylpentanoate?
The canonical SMILES for methyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-methylpentanoate is COC(=O)C(C)(N)CCCN1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of methyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-methylpentanoate?
The InChIKey is NHDJBRSCYTUNLP-UIDSBSESSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-16(17,15(19)20-2)10-6-12-18-11-5-8-13-7-3-4-9-14(13)18/h13-14H,3-12,17H2,1-2H3/t13-,14-,16?/m1/s1.
What are the key properties of methyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-methylpentanoate?
methyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-methylpentanoate has a molecular weight of 282.43 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 methyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-methylpentanoate is sourced from PubChem (CID 102728042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).