tert-butyl N-[5-chloro-6-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2-benzoxazol-3-yl]-N-methylcarbamate

C24H27ClN2O4 — CID 123682263

IUPACtert-butyl N-[5-chloro-6-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2-benzoxazol-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1noc2cc(COc3ccc4c(c3)CCCC4)c(Cl)cc12
InChIInChI=1S/C24H27ClN2O4/c1-24(2,3)30-23(28)27(4)22-19-13-20(25)17(12-21(19)31-26-22)14-29-18-10-9-15-7-5-6-8-16(15)11-18/h9-13H,5-8,14H2,1-4H3
InChIKeyGDSZPHSOINHZQZ-UHFFFAOYSA-N
MW442.94 g/mol
LogP6.31
Rot. Bonds4

About tert-butyl N-[5-chloro-6-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2-benzoxazol-3-yl]-N-methylcarbamate

tert-butyl N-[5-chloro-6-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2-benzoxazol-3-yl]-N-methylcarbamate (PubChem CID 123682263) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-6-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2-benzoxazol-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-6-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2-benzoxazol-3-yl]-N-methylcarbamate
PubChem CID123682263
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Nametert-butyl N-[5-chloro-6-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2-benzoxazol-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1noc2cc(COc3ccc4c(c3)CCCC4)c(Cl)cc12
InChIInChI=1S/C24H27ClN2O4/c1-24(2,3)30-23(28)27(4)22-19-13-20(25)17(12-21(19)31-26-22)14-29-18-10-9-15-7-5-6-8-16(15)11-18/h9-13H,5-8,14H2,1-4H3
InChIKeyGDSZPHSOINHZQZ-UHFFFAOYSA-N
XLogP6.31
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.94
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[5-chloro-6-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2-benzoxazol-3-yl]-N-methylcarbamate with MolForge

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Related Compounds

[5-chloro-6-[(6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl)oxymethyl]-1,2-benzoxazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 90428310
tert-butyl N-[6-[(3,4-dichlorophenoxy)methyl]-5-methyl-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 90428302
tert-butyl N-(6-amino-1,2-benzoxazol-3-yl)-N-methylcarbamate
CID 155113166
tert-butyl N-[6-(methoxyamino)-1,2-benzoxazol-3-yl]-N-methylcarbamate
CID 155113636
5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 132970569
tert-butyl 3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)azetidine-1-carboxylate
CID 134226495
4-(2,3-dihydro-1H-inden-5-yloxymethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
CID 19623168
N-[[5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2-oxazol-3-yl]methyl]ethanamine
CID 62486332
N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2-oxazole-3-carboxamide
CID 25285334
N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide;2-methoxy-2-methylpentane
CID 144708666
tert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate
CID 89451863
2-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)benzenecarboximidamide
CID 61398694

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-6-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2-benzoxazol-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-chloro-6-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2-benzoxazol-3-yl]-N-methylcarbamate (CID 123682263) is tert-butyl N-[5-chloro-6-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2-benzoxazol-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-6-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2-benzoxazol-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-chloro-6-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2-benzoxazol-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1noc2cc(COc3ccc4c(c3)CCCC4)c(Cl)cc12.
What is the InChIKey of tert-butyl N-[5-chloro-6-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2-benzoxazol-3-yl]-N-methylcarbamate?
The InChIKey is GDSZPHSOINHZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-24(2,3)30-23(28)27(4)22-19-13-20(25)17(12-21(19)31-26-22)14-29-18-10-9-15-7-5-6-8-16(15)11-18/h9-13H,5-8,14H2,1-4H3.
What are the key properties of tert-butyl N-[5-chloro-6-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2-benzoxazol-3-yl]-N-methylcarbamate?
tert-butyl N-[5-chloro-6-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2-benzoxazol-3-yl]-N-methylcarbamate has a molecular weight of 442.94 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-6-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2-benzoxazol-3-yl]-N-methylcarbamate is sourced from PubChem (CID 123682263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).