[(1S,3S)-3-methylsulfonylcyclopentyl] (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate

C18H25NO4S — CID 97100135

IUPAC[(1S,3S)-3-methylsulfonylcyclopentyl] (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
SMILESC[C@H](C(=O)O[C@H]1CC[C@H](S(C)(=O)=O)C1)N1CCc2ccccc2C1
InChIInChI=1S/C18H25NO4S/c1-13(19-10-9-14-5-3-4-6-15(14)12-19)18(20)23-16-7-8-17(11-16)24(2,21)22/h3-6,13,16-17H,7-12H2,1-2H3/t13-,16+,17+/m1/s1
InChIKeyASZXZXJMOOKIEJ-COXVUDFISA-N
MW351.47 g/mol
LogP1.94
Rot. Bonds4

About [(1S,3S)-3-methylsulfonylcyclopentyl] (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate

[(1S,3S)-3-methylsulfonylcyclopentyl] (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate (PubChem CID 97100135) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is [(1S,3S)-3-methylsulfonylcyclopentyl] (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate.

Molecular Properties

Compound Name[(1S,3S)-3-methylsulfonylcyclopentyl] (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
PubChem CID97100135
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name[(1S,3S)-3-methylsulfonylcyclopentyl] (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
SMILESC[C@H](C(=O)O[C@H]1CC[C@H](S(C)(=O)=O)C1)N1CCc2ccccc2C1
InChIInChI=1S/C18H25NO4S/c1-13(19-10-9-14-5-3-4-6-15(14)12-19)18(20)23-16-7-8-17(11-16)24(2,21)22/h3-6,13,16-17H,7-12H2,1-2H3/t13-,16+,17+/m1/s1
InChIKeyASZXZXJMOOKIEJ-COXVUDFISA-N
XLogP1.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,3S)-3-methylsulfonylcyclopentyl] (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate with MolForge

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Related Compounds

methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-methylsulfonylcyclobutyl)methyl]propanamide
CID 166315904
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119518791
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperidine-4-carboxamide
CID 32719514
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561228
1-(3-aminopiperidin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119379398
ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate
CID 62206095
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thian-4-yl)propanamide
CID 56786129
3-amino-N-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperidin-2-yl]methyl]propanamide
CID 120578975
methyl (3R)-3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]amino]piperidine-1-carboxylate
CID 96516984
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride
CID 119485182
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119623462

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-methylsulfonylcyclopentyl] (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
The IUPAC name of [(1S,3S)-3-methylsulfonylcyclopentyl] (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate (CID 97100135) is [(1S,3S)-3-methylsulfonylcyclopentyl] (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate.
What is the SMILES notation for [(1S,3S)-3-methylsulfonylcyclopentyl] (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
The canonical SMILES for [(1S,3S)-3-methylsulfonylcyclopentyl] (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate is C[C@H](C(=O)O[C@H]1CC[C@H](S(C)(=O)=O)C1)N1CCc2ccccc2C1.
What is the InChIKey of [(1S,3S)-3-methylsulfonylcyclopentyl] (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
The InChIKey is ASZXZXJMOOKIEJ-COXVUDFISA-N. The full InChI is InChI=1S/C18H25NO4S/c1-13(19-10-9-14-5-3-4-6-15(14)12-19)18(20)23-16-7-8-17(11-16)24(2,21)22/h3-6,13,16-17H,7-12H2,1-2H3/t13-,16+,17+/m1/s1.
What are the key properties of [(1S,3S)-3-methylsulfonylcyclopentyl] (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
[(1S,3S)-3-methylsulfonylcyclopentyl] (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate has a molecular weight of 351.47 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-methylsulfonylcyclopentyl] (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate is sourced from PubChem (CID 97100135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).