tert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate

C16H23NO2 — CID 142433320

IUPACtert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc2c(c1)CNCC2
InChIInChI=1S/C16H23NO2/c1-16(2,3)19-15(18)7-5-12-4-6-13-8-9-17-11-14(13)10-12/h4,6,10,17H,5,7-9,11H2,1-3H3
InChIKeyZSMASAHQEGIEPI-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.61
Rot. Bonds3

About tert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate

tert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate (PubChem CID 142433320) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is tert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
PubChem CID142433320
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nametert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc2c(c1)CNCC2
InChIInChI=1S/C16H23NO2/c1-16(2,3)19-15(18)7-5-12-4-6-13-8-9-17-11-14(13)10-12/h4,6,10,17H,5,7-9,11H2,1-3H3
InChIKeyZSMASAHQEGIEPI-UHFFFAOYSA-N
XLogP2.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2,3-dihydro-1H-isoindol-5-yl)propanoate
CID 115104742
N-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide
CID 115105026
tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazine-1-carboxylate
CID 112721458
tert-butyl 3-(3-amino-4-methylphenyl)propanoate
CID 146019725
tert-butyl 3-[4-(pyrrolidin-3-ylmethyl)phenyl]propanoate
CID 159970777
tert-butyl N-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)carbamate
CID 83825841
N-ethyl-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide
CID 115104802
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 156541512
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
3-(4-methylphenyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide
CID 119581012
8-(2,2-dimethylpropyl)-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 134590925

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate?
The IUPAC name of tert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate (CID 142433320) is tert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate?
The canonical SMILES for tert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate is CC(C)(C)OC(=O)CCc1ccc2c(c1)CNCC2.
What is the InChIKey of tert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate?
The InChIKey is ZSMASAHQEGIEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2,3)19-15(18)7-5-12-4-6-13-8-9-17-11-14(13)10-12/h4,6,10,17H,5,7-9,11H2,1-3H3.
What are the key properties of tert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate?
tert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate has a molecular weight of 261.37 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate is sourced from PubChem (CID 142433320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).