tert-butyl N-[4-[3-(10-hydroxy-9-oxodecanoyl)-1,2-oxazol-5-yl]phenyl]carbamate

C24H32N2O6 — CID 159946261

IUPACtert-butyl N-[4-[3-(10-hydroxy-9-oxodecanoyl)-1,2-oxazol-5-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)CCCCCCCC(=O)CO)no2)cc1
InChIInChI=1S/C24H32N2O6/c1-24(2,3)31-23(30)25-18-13-11-17(12-14-18)22-15-20(26-32-22)21(29)10-8-6-4-5-7-9-19(28)16-27/h11-15,27H,4-10,16H2,1-3H3,(H,25,30)
InChIKeyOBNJIHONJQAVTO-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.16
Rot. Bonds12

About tert-butyl N-[4-[3-(10-hydroxy-9-oxodecanoyl)-1,2-oxazol-5-yl]phenyl]carbamate

tert-butyl N-[4-[3-(10-hydroxy-9-oxodecanoyl)-1,2-oxazol-5-yl]phenyl]carbamate (PubChem CID 159946261) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(10-hydroxy-9-oxodecanoyl)-1,2-oxazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(10-hydroxy-9-oxodecanoyl)-1,2-oxazol-5-yl]phenyl]carbamate
PubChem CID159946261
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Nametert-butyl N-[4-[3-(10-hydroxy-9-oxodecanoyl)-1,2-oxazol-5-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)CCCCCCCC(=O)CO)no2)cc1
InChIInChI=1S/C24H32N2O6/c1-24(2,3)31-23(30)25-18-13-11-17(12-14-18)22-15-20(26-32-22)21(29)10-8-6-4-5-7-9-19(28)16-27/h11-15,27H,4-10,16H2,1-3H3,(H,25,30)
InChIKeyOBNJIHONJQAVTO-UHFFFAOYSA-N
XLogP5.16
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate
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6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid
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tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
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tert-butyl N-(4-sulfanylphenyl)carbamate
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tert-butyl N-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate
CID 137028383
tert-butyl N-[4-(5-methylfuro[3,2-b]pyridin-2-yl)phenyl]carbamate
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tert-butyl N-(4-butanoylphenyl)carbamate
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tert-butyl N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamate
CID 59380976
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carboxylate
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tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(10-hydroxy-9-oxodecanoyl)-1,2-oxazol-5-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-(10-hydroxy-9-oxodecanoyl)-1,2-oxazol-5-yl]phenyl]carbamate (CID 159946261) is tert-butyl N-[4-[3-(10-hydroxy-9-oxodecanoyl)-1,2-oxazol-5-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-(10-hydroxy-9-oxodecanoyl)-1,2-oxazol-5-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-(10-hydroxy-9-oxodecanoyl)-1,2-oxazol-5-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)CCCCCCCC(=O)CO)no2)cc1.
What is the InChIKey of tert-butyl N-[4-[3-(10-hydroxy-9-oxodecanoyl)-1,2-oxazol-5-yl]phenyl]carbamate?
The InChIKey is OBNJIHONJQAVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6/c1-24(2,3)31-23(30)25-18-13-11-17(12-14-18)22-15-20(26-32-22)21(29)10-8-6-4-5-7-9-19(28)16-27/h11-15,27H,4-10,16H2,1-3H3,(H,25,30).
What are the key properties of tert-butyl N-[4-[3-(10-hydroxy-9-oxodecanoyl)-1,2-oxazol-5-yl]phenyl]carbamate?
tert-butyl N-[4-[3-(10-hydroxy-9-oxodecanoyl)-1,2-oxazol-5-yl]phenyl]carbamate has a molecular weight of 444.53 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-(10-hydroxy-9-oxodecanoyl)-1,2-oxazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 159946261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).