tert-butyl (1S)-5-chloro-8-hydroxy-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H25ClN2O5 — CID 156901607

IUPACtert-butyl (1S)-5-chloro-8-hydroxy-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Cl)ccc(O)c2[C@H]1CN1CCOCC1=O
InChIInChI=1S/C19H25ClN2O5/c1-19(2,3)27-18(25)22-7-6-12-13(20)4-5-15(23)17(12)14(22)10-21-8-9-26-11-16(21)24/h4-5,14,23H,6-11H2,1-3H3/t14-/m1/s1
InChIKeySRIWLIGJCWACSL-CQSZACIVSA-N
MW396.87 g/mol
LogP2.74
Rot. Bonds2

About tert-butyl (1S)-5-chloro-8-hydroxy-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1S)-5-chloro-8-hydroxy-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 156901607) has the molecular formula C19H25ClN2O5 and a molecular weight of 396.87 g/mol. Its IUPAC name is tert-butyl (1S)-5-chloro-8-hydroxy-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-5-chloro-8-hydroxy-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID156901607
Molecular FormulaC19H25ClN2O5
Molecular Weight396.87 g/mol
Exact Mass396.15
IUPAC Nametert-butyl (1S)-5-chloro-8-hydroxy-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Cl)ccc(O)c2[C@H]1CN1CCOCC1=O
InChIInChI=1S/C19H25ClN2O5/c1-19(2,3)27-18(25)22-7-6-12-13(20)4-5-15(23)17(12)14(22)10-21-8-9-26-11-16(21)24/h4-5,14,23H,6-11H2,1-3H3/t14-/m1/s1
InChIKeySRIWLIGJCWACSL-CQSZACIVSA-N
XLogP2.74
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-chloro-8-methoxy-1-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 170245527
tert-butyl (1S)-1-(aminomethyl)-5-chloro-7-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 147757104
tert-butyl (1R)-5-chloro-7-fluoro-8-hydroxy-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166928045
tert-butyl 1-(difluoromethyl)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175848311
tert-butyl 1-(difluoromethoxy)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175848303
tert-butyl (3S)-3-[[4-[[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]phenyl]carbamoyl]morpholine-4-carboxylate
CID 143659142
tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 96612564
tert-butyl 2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 82394195
tert-butyl 1-(aminomethyl)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166928084
tert-butyl 2-chloro-8-(cyanomethyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 86667309
2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 156571981
tert-butyl 2-(2-hydroxypropyl)-3-oxopyrrolidine-1-carboxylate
CID 83488081

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-5-chloro-8-hydroxy-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1S)-5-chloro-8-hydroxy-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 156901607) is tert-butyl (1S)-5-chloro-8-hydroxy-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-5-chloro-8-hydroxy-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-5-chloro-8-hydroxy-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(Cl)ccc(O)c2[C@H]1CN1CCOCC1=O.
What is the InChIKey of tert-butyl (1S)-5-chloro-8-hydroxy-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is SRIWLIGJCWACSL-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25ClN2O5/c1-19(2,3)27-18(25)22-7-6-12-13(20)4-5-15(23)17(12)14(22)10-21-8-9-26-11-16(21)24/h4-5,14,23H,6-11H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (1S)-5-chloro-8-hydroxy-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1S)-5-chloro-8-hydroxy-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 396.87 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-5-chloro-8-hydroxy-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 156901607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).