benzyl (1S)-1-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H21NO4 — CID 10043529

IUPACbenzyl (1S)-1-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C1CC[C@@H]([C@@H]2c3ccccc3CCN2C(=O)OCc2ccccc2)O1
InChIInChI=1S/C21H21NO4/c23-19-11-10-18(26-19)20-17-9-5-4-8-16(17)12-13-22(20)21(24)25-14-15-6-2-1-3-7-15/h1-9,18,20H,10-14H2/t18-,20-/m0/s1
InChIKeyFVDMDGICJYHMRB-ICSRJNTNSA-N
MW351.40 g/mol
LogP3.63
Rot. Bonds3

About benzyl (1S)-1-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl (1S)-1-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 10043529) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is benzyl (1S)-1-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S)-1-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID10043529
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namebenzyl (1S)-1-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C1CC[C@@H]([C@@H]2c3ccccc3CCN2C(=O)OCc2ccccc2)O1
InChIInChI=1S/C21H21NO4/c23-19-11-10-18(26-19)20-17-9-5-4-8-16(17)12-13-22(20)21(24)25-14-15-6-2-1-3-7-15/h1-9,18,20H,10-14H2/t18-,20-/m0/s1
InChIKeyFVDMDGICJYHMRB-ICSRJNTNSA-N
XLogP3.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (1R)-1-[(2R)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 9819835
(3S)-2-Carbobenzoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid
CID 688307
benzyl (1S)-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 44320604
benzyl (1S)-1-[(2S)-5-oxo-2H-furan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10089164
benzyl (1S)-1-[(2R)-5-oxo-2H-furan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10783987
benzyl (1S)-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 44320603
2-O-benzyl 3-O-methyl 3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate
CID 135013589
2-[(5,6-Dihydro-1-oxo-3-phenyloxazolo[4,3-a]isoquinolin-10b-yl)methyl]benzoic acid isopropylester
CID 23248685
2-[(Benzyloxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 4234711
Tert-butyl (3s,5s,6r)-3-allyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11058313
(r)-n-Cbz-3,4-dihydro-1h-isoquinolinecarboxylic acid
CID 40787014
tert-Butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl)morpholine-4-carboxylate
CID 66833293

Frequently Asked Questions

What is the IUPAC name of benzyl (1S)-1-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl (1S)-1-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 10043529) is benzyl (1S)-1-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl (1S)-1-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl (1S)-1-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C1CC[C@@H]([C@@H]2c3ccccc3CCN2C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl (1S)-1-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is FVDMDGICJYHMRB-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H21NO4/c23-19-11-10-18(26-19)20-17-9-5-4-8-16(17)12-13-22(20)21(24)25-14-15-6-2-1-3-7-15/h1-9,18,20H,10-14H2/t18-,20-/m0/s1.
What are the key properties of benzyl (1S)-1-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl (1S)-1-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S)-1-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 10043529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).