3-ethylpentan-3-yl 2-[(1S)-2-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C18H27NO3 — CID 101021442

IUPAC3-ethylpentan-3-yl 2-[(1S)-2-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCC(CC)(CC)OC(=O)C[C@H]1c2ccccc2CCN1O
InChIInChI=1S/C18H27NO3/c1-4-18(5-2,6-3)22-17(20)13-16-15-10-8-7-9-14(15)11-12-19(16)21/h7-10,16,21H,4-6,11-13H2,1-3H3/t16-/m0/s1
InChIKeyYFNGVRPVLLNMPU-INIZCTEOSA-N
MW305.42 g/mol
LogP3.88
Rot. Bonds6

About 3-ethylpentan-3-yl 2-[(1S)-2-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

3-ethylpentan-3-yl 2-[(1S)-2-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 101021442) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-ethylpentan-3-yl 2-[(1S)-2-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name3-ethylpentan-3-yl 2-[(1S)-2-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID101021442
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name3-ethylpentan-3-yl 2-[(1S)-2-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCC(CC)(CC)OC(=O)C[C@H]1c2ccccc2CCN1O
InChIInChI=1S/C18H27NO3/c1-4-18(5-2,6-3)22-17(20)13-16-15-10-8-7-9-14(15)11-12-19(16)21/h7-10,16,21H,4-6,11-13H2,1-3H3/t16-/m0/s1
InChIKeyYFNGVRPVLLNMPU-INIZCTEOSA-N
XLogP3.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-ethylpentan-3-yl 2-[(1S)-2-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

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Related Compounds

1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 13117673
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
(1R)-2-hydroxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 14951933
[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl] benzoate
CID 15529341
S-tert-butyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanethioate
CID 135000085
tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898780
ethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92711277
ethyl 2-[2-[(3,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46274624
methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate
CID 97027147
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
methyl 2-[2-(cyclohexylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46346984

Frequently Asked Questions

What is the IUPAC name of 3-ethylpentan-3-yl 2-[(1S)-2-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of 3-ethylpentan-3-yl 2-[(1S)-2-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 101021442) is 3-ethylpentan-3-yl 2-[(1S)-2-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for 3-ethylpentan-3-yl 2-[(1S)-2-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for 3-ethylpentan-3-yl 2-[(1S)-2-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CCC(CC)(CC)OC(=O)C[C@H]1c2ccccc2CCN1O.
What is the InChIKey of 3-ethylpentan-3-yl 2-[(1S)-2-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is YFNGVRPVLLNMPU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27NO3/c1-4-18(5-2,6-3)22-17(20)13-16-15-10-8-7-9-14(15)11-12-19(16)21/h7-10,16,21H,4-6,11-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 3-ethylpentan-3-yl 2-[(1S)-2-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
3-ethylpentan-3-yl 2-[(1S)-2-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 305.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentan-3-yl 2-[(1S)-2-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 101021442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).