[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(carbamoylamino)propanoate

C15H25N3O4 — CID 8568521

IUPAC[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(carbamoylamino)propanoate
SMILESNC(=O)NCCC(=O)OCC(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H25N3O4/c16-15(21)17-8-7-14(20)22-10-13(19)18-9-3-5-11-4-1-2-6-12(11)18/h11-12H,1-10H2,(H3,16,17,21)/t11-,12-/m1/s1
InChIKeySFSAAASFHYNYQG-VXGBXAGGSA-N
MW311.38 g/mol
LogP0.77
Rot. Bonds5

About [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(carbamoylamino)propanoate

[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(carbamoylamino)propanoate (PubChem CID 8568521) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(carbamoylamino)propanoate.

Molecular Properties

Compound Name[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(carbamoylamino)propanoate
PubChem CID8568521
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(carbamoylamino)propanoate
SMILESNC(=O)NCCC(=O)OCC(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H25N3O4/c16-15(21)17-8-7-14(20)22-10-13(19)18-9-3-5-11-4-1-2-6-12(11)18/h11-12H,1-10H2,(H3,16,17,21)/t11-,12-/m1/s1
InChIKeySFSAAASFHYNYQG-VXGBXAGGSA-N
XLogP0.77
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(carbamoylamino)propanoate with MolForge

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Related Compounds

1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
3-amino-1-(2-cyclohexylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 119288477
1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 60946958
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(3-aminopropyl)-3-oxopropanamide
CID 170722986
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 9345629
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)ethanone
CID 60946954
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 8573697
6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-oxo-N-propylhexanamide
CID 66794351
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-butan-2-ylurea
CID 66794806
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylurea
CID 66794348
N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-4-chlorobenzamide
CID 26178024
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobutan-1-one
CID 63309531

Frequently Asked Questions

What is the IUPAC name of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(carbamoylamino)propanoate?
The IUPAC name of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(carbamoylamino)propanoate (CID 8568521) is [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(carbamoylamino)propanoate.
What is the SMILES notation for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(carbamoylamino)propanoate?
The canonical SMILES for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(carbamoylamino)propanoate is NC(=O)NCCC(=O)OCC(=O)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(carbamoylamino)propanoate?
The InChIKey is SFSAAASFHYNYQG-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H25N3O4/c16-15(21)17-8-7-14(20)22-10-13(19)18-9-3-5-11-4-1-2-6-12(11)18/h11-12H,1-10H2,(H3,16,17,21)/t11-,12-/m1/s1.
What are the key properties of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(carbamoylamino)propanoate?
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(carbamoylamino)propanoate has a molecular weight of 311.38 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(carbamoylamino)propanoate is sourced from PubChem (CID 8568521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).