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

C13H21NO2 — CID 102727093

IUPAC2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]prop-2-enoic acid
SMILESC=C(CN1CCC[C@H]2CCCC[C@H]21)C(=O)O
InChIInChI=1S/C13H21NO2/c1-10(13(15)16)9-14-8-4-6-11-5-2-3-7-12(11)14/h11-12H,1-9H2,(H,15,16)/t11-,12-/m1/s1
InChIKeyHCQWZSOZUKMRIN-VXGBXAGGSA-N
MW223.32 g/mol
LogP2.28
Rot. Bonds3

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

2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]prop-2-enoic acid (PubChem CID 102727093) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]prop-2-enoic acid
PubChem CID102727093
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]prop-2-enoic acid
SMILESC=C(CN1CCC[C@H]2CCCC[C@H]21)C(=O)O
InChIInChI=1S/C13H21NO2/c1-10(13(15)16)9-14-8-4-6-11-5-2-3-7-12(11)14/h11-12H,1-9H2,(H,15,16)/t11-,12-/m1/s1
InChIKeyHCQWZSOZUKMRIN-VXGBXAGGSA-N
XLogP2.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid
CID 43409735
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid;hydrochloride
CID 67010209
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-cyclopentylethanone
CID 104750870
ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)prop-2-enoate
CID 82750632
2-(2-cyclohexylpiperidin-1-yl)acetamide
CID 67699476
2-(2-cyclopropylpyrrolidin-1-yl)acetamide
CID 126996638
3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid
CID 42576565
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methoxypropan-2-one
CID 107507157
propan-2-yl 2-(2-cyclopentylpyrrolidin-1-yl)acetate
CID 61068973
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746132
2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-N-ethylprop-2-en-1-amine
CID 103070194
2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-ethylbutanoic acid
CID 62270681

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]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]prop-2-enoic acid (CID 102727093) is 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]prop-2-enoic acid is C=C(CN1CCC[C@H]2CCCC[C@H]21)C(=O)O.
What is the InChIKey of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]prop-2-enoic acid?
The InChIKey is HCQWZSOZUKMRIN-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H21NO2/c1-10(13(15)16)9-14-8-4-6-11-5-2-3-7-12(11)14/h11-12H,1-9H2,(H,15,16)/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]methyl]prop-2-enoic acid?
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]prop-2-enoic acid has a molecular weight of 223.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 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]methyl]prop-2-enoic acid is sourced from PubChem (CID 102727093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).