benzyl 1-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H22N2O5 — CID 70019599

IUPACbenzyl 1-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2ccccc2C1N1C[C@H](CO)OC1=O
InChIInChI=1S/C21H22N2O5/c24-13-17-12-23(21(26)28-17)19-18-9-5-4-8-16(18)10-11-22(19)20(25)27-14-15-6-2-1-3-7-15/h1-9,17,19,24H,10-14H2/t17-,19?/m1/s1
InChIKeyQIUSAUHSWWBZIO-DUSLRRAJSA-N
MW382.42 g/mol
LogP2.69
Rot. Bonds4

About benzyl 1-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 1-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 70019599) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is benzyl 1-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID70019599
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namebenzyl 1-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2ccccc2C1N1C[C@H](CO)OC1=O
InChIInChI=1S/C21H22N2O5/c24-13-17-12-23(21(26)28-17)19-18-9-5-4-8-16(18)10-11-22(19)20(25)27-14-15-6-2-1-3-7-15/h1-9,17,19,24H,10-14H2/t17-,19?/m1/s1
InChIKeyQIUSAUHSWWBZIO-DUSLRRAJSA-N
XLogP2.69
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166559307
benzyl 1-buta-1,3-dien-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;yttrium
CID 162403165
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 91599707
5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 156702328
benzyl (2S)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]aziridine-1-carboxylate
CID 53467473
benzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154717927
benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122204910
benzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71606648
benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177275622
benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177267563
argon;benzyl N-methylcarbamate;(5R)-5-(hydroxymethyl)-3-methyl-1,3-oxazolidin-2-one;methane
CID 160884914

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 1-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 70019599) is benzyl 1-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 1-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 1-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OCc1ccccc1)N1CCc2ccccc2C1N1C[C@H](CO)OC1=O.
What is the InChIKey of benzyl 1-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is QIUSAUHSWWBZIO-DUSLRRAJSA-N. The full InChI is InChI=1S/C21H22N2O5/c24-13-17-12-23(21(26)28-17)19-18-9-5-4-8-16(18)10-11-22(19)20(25)27-14-15-6-2-1-3-7-15/h1-9,17,19,24H,10-14H2/t17-,19?/m1/s1.
What are the key properties of benzyl 1-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 1-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 70019599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).