tert-butyl N-[1-[7-bromo-2-(methoxymethyl)naphthalen-1-yl]-2-cyanoprop-2-enyl]carbamate

C21H23BrN2O3 — CID 162527171

IUPACtert-butyl N-[1-[7-bromo-2-(methoxymethyl)naphthalen-1-yl]-2-cyanoprop-2-enyl]carbamate
SMILESC=C(C#N)C(NC(=O)OC(C)(C)C)c1c(COC)ccc2ccc(Br)cc12
InChIInChI=1S/C21H23BrN2O3/c1-13(11-23)19(24-20(25)27-21(2,3)4)18-15(12-26-5)7-6-14-8-9-16(22)10-17(14)18/h6-10,19H,1,12H2,2-5H3,(H,24,25)
InChIKeyPGSADIXUBQJWOK-UHFFFAOYSA-N
MW431.33 g/mol
LogP5.39
Rot. Bonds5

About tert-butyl N-[1-[7-bromo-2-(methoxymethyl)naphthalen-1-yl]-2-cyanoprop-2-enyl]carbamate

tert-butyl N-[1-[7-bromo-2-(methoxymethyl)naphthalen-1-yl]-2-cyanoprop-2-enyl]carbamate (PubChem CID 162527171) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is tert-butyl N-[1-[7-bromo-2-(methoxymethyl)naphthalen-1-yl]-2-cyanoprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[7-bromo-2-(methoxymethyl)naphthalen-1-yl]-2-cyanoprop-2-enyl]carbamate
PubChem CID162527171
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC Nametert-butyl N-[1-[7-bromo-2-(methoxymethyl)naphthalen-1-yl]-2-cyanoprop-2-enyl]carbamate
SMILESC=C(C#N)C(NC(=O)OC(C)(C)C)c1c(COC)ccc2ccc(Br)cc12
InChIInChI=1S/C21H23BrN2O3/c1-13(11-23)19(24-20(25)27-21(2,3)4)18-15(12-26-5)7-6-14-8-9-16(22)10-17(14)18/h6-10,19H,1,12H2,2-5H3,(H,24,25)
InChIKeyPGSADIXUBQJWOK-UHFFFAOYSA-N
XLogP5.39
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.33
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[7-bromo-2-(methoxymethyl)naphthalen-1-yl]carbamate
CID 162527661
tert-butyl N-[1-(2-carbamoyl-7-pyridin-2-ylnaphthalen-1-yl)-2-cyanoprop-2-enyl]carbamate
CID 162527189
tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate
CID 66631756
2-[[5-bromo-2-(methoxymethyl)anilino]methylidene]propanedinitrile
CID 168542800
tert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 72983624
tert-butyl N-[1-(3-bromoanilino)-1-cyanopropan-2-yl]carbamate
CID 102730601
(2S)-3-(5-bromo-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7009097
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate
CID 107247377
4-(2,5-dibromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332896
methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate
CID 141482176
(2S)-5-(4-bromo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 155113921
tert-butyl N-[(2S,3S)-1-[(6-bromonaphthalen-2-yl)amino]-3-methylpentan-2-yl]carbamate
CID 67437669

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[7-bromo-2-(methoxymethyl)naphthalen-1-yl]-2-cyanoprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[1-[7-bromo-2-(methoxymethyl)naphthalen-1-yl]-2-cyanoprop-2-enyl]carbamate (CID 162527171) is tert-butyl N-[1-[7-bromo-2-(methoxymethyl)naphthalen-1-yl]-2-cyanoprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[7-bromo-2-(methoxymethyl)naphthalen-1-yl]-2-cyanoprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[7-bromo-2-(methoxymethyl)naphthalen-1-yl]-2-cyanoprop-2-enyl]carbamate is C=C(C#N)C(NC(=O)OC(C)(C)C)c1c(COC)ccc2ccc(Br)cc12.
What is the InChIKey of tert-butyl N-[1-[7-bromo-2-(methoxymethyl)naphthalen-1-yl]-2-cyanoprop-2-enyl]carbamate?
The InChIKey is PGSADIXUBQJWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c1-13(11-23)19(24-20(25)27-21(2,3)4)18-15(12-26-5)7-6-14-8-9-16(22)10-17(14)18/h6-10,19H,1,12H2,2-5H3,(H,24,25).
What are the key properties of tert-butyl N-[1-[7-bromo-2-(methoxymethyl)naphthalen-1-yl]-2-cyanoprop-2-enyl]carbamate?
tert-butyl N-[1-[7-bromo-2-(methoxymethyl)naphthalen-1-yl]-2-cyanoprop-2-enyl]carbamate has a molecular weight of 431.33 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[7-bromo-2-(methoxymethyl)naphthalen-1-yl]-2-cyanoprop-2-enyl]carbamate is sourced from PubChem (CID 162527171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).