2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]azetidin-3-yl]acetic acid

C16H26N2O3 — CID 64618915

IUPAC2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(CC(=O)N2CCCC3CCCCC32)C1
InChIInChI=1S/C16H26N2O3/c19-15(11-17-9-12(10-17)8-16(20)21)18-7-3-5-13-4-1-2-6-14(13)18/h12-14H,1-11H2,(H,20,21)
InChIKeyNRVQHHNCJMHPRF-UHFFFAOYSA-N
MW294.39 g/mol
LogP1.57
Rot. Bonds4

About 2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]azetidin-3-yl]acetic acid

2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]azetidin-3-yl]acetic acid (PubChem CID 64618915) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]azetidin-3-yl]acetic acid
PubChem CID64618915
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(CC(=O)N2CCCC3CCCCC32)C1
InChIInChI=1S/C16H26N2O3/c19-15(11-17-9-12(10-17)8-16(20)21)18-7-3-5-13-4-1-2-6-14(13)18/h12-14H,1-11H2,(H,20,21)
InChIKeyNRVQHHNCJMHPRF-UHFFFAOYSA-N
XLogP1.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]azetidin-3-yl]acetic acid with MolForge

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Related Compounds

2-(4-aminopiperidin-1-yl)-1-(2-cyclopentylpyrrolidin-1-yl)ethanone
CID 79327730
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107225699
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 9443378
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43406528
2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 30738249
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)ethanone
CID 60946954
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanone
CID 60538233
2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-methylamino]acetic acid
CID 124678250
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-ethoxyethyl)piperazin-1-yl]ethanone
CID 95309041
2-[2-(2-cyclopentylpyrrolidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110871977
1-(2-cyclobutylpyrrolidin-1-yl)-2-(cyclopropylmethylamino)ethanone
CID 119765732

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]azetidin-3-yl]acetic acid (CID 64618915) is 2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]azetidin-3-yl]acetic acid is O=C(O)CC1CN(CC(=O)N2CCCC3CCCCC32)C1.
What is the InChIKey of 2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]azetidin-3-yl]acetic acid?
The InChIKey is NRVQHHNCJMHPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c19-15(11-17-9-12(10-17)8-16(20)21)18-7-3-5-13-4-1-2-6-14(13)18/h12-14H,1-11H2,(H,20,21).
What are the key properties of 2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]azetidin-3-yl]acetic acid?
2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]azetidin-3-yl]acetic acid has a molecular weight of 294.39 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64618915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).