tert-butyl N-[(2S)-1-[4-[(5-formyl-2-pyridinyl)oxy]phenyl]-3-hydroxypropan-2-yl]carbamate

C20H24N2O5 — CID 86586019

IUPACtert-butyl N-[(2S)-1-[4-[(5-formyl-2-pyridinyl)oxy]phenyl]-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)Cc1ccc(Oc2ccc(C=O)cn2)cc1
InChIInChI=1S/C20H24N2O5/c1-20(2,3)27-19(25)22-16(13-24)10-14-4-7-17(8-5-14)26-18-9-6-15(12-23)11-21-18/h4-9,11-12,16,24H,10,13H2,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyIWKTZZJQLONJMI-INIZCTEOSA-N
MW372.42 g/mol
LogP3.11
Rot. Bonds7

About tert-butyl N-[(2S)-1-[4-[(5-formyl-2-pyridinyl)oxy]phenyl]-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[(5-formyl-2-pyridinyl)oxy]phenyl]-3-hydroxypropan-2-yl]carbamate (PubChem CID 86586019) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[(5-formyl-2-pyridinyl)oxy]phenyl]-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[(5-formyl-2-pyridinyl)oxy]phenyl]-3-hydroxypropan-2-yl]carbamate
PubChem CID86586019
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Nametert-butyl N-[(2S)-1-[4-[(5-formyl-2-pyridinyl)oxy]phenyl]-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)Cc1ccc(Oc2ccc(C=O)cn2)cc1
InChIInChI=1S/C20H24N2O5/c1-20(2,3)27-19(25)22-16(13-24)10-14-4-7-17(8-5-14)26-18-9-6-15(12-23)11-21-18/h4-9,11-12,16,24H,10,13H2,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyIWKTZZJQLONJMI-INIZCTEOSA-N
XLogP3.11
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate
CID 45358210
tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid
CID 174641780
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate
CID 73030796
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
6-(4-ethylphenoxy)pyridine-3-carbaldehyde
CID 80631614
tert-butyl N-[1-[4-(tert-butylsulfamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate
CID 10861991
ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 67151474
tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10015626
tert-butyl N-(4-oxo-1-phenylbutan-2-yl)carbamate
CID 14804348
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[(5-formyl-2-pyridinyl)oxy]phenyl]-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[(5-formyl-2-pyridinyl)oxy]phenyl]-3-hydroxypropan-2-yl]carbamate (CID 86586019) is tert-butyl N-[(2S)-1-[4-[(5-formyl-2-pyridinyl)oxy]phenyl]-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[(5-formyl-2-pyridinyl)oxy]phenyl]-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[(5-formyl-2-pyridinyl)oxy]phenyl]-3-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)Cc1ccc(Oc2ccc(C=O)cn2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[(5-formyl-2-pyridinyl)oxy]phenyl]-3-hydroxypropan-2-yl]carbamate?
The InChIKey is IWKTZZJQLONJMI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-20(2,3)27-19(25)22-16(13-24)10-14-4-7-17(8-5-14)26-18-9-6-15(12-23)11-21-18/h4-9,11-12,16,24H,10,13H2,1-3H3,(H,22,25)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-[(5-formyl-2-pyridinyl)oxy]phenyl]-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-[(5-formyl-2-pyridinyl)oxy]phenyl]-3-hydroxypropan-2-yl]carbamate has a molecular weight of 372.42 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[(5-formyl-2-pyridinyl)oxy]phenyl]-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 86586019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).